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N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole | 161532-65-6

N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole结构式图片|161532-65-6结构式图片
N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole
161532-65-6
C37H42N8O3F2
684.77798
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole结构式
181442
名称和标识符
InChIKey OPFHZSVWSCMEPV-UHFFFAOYSA-N
Inchi InChI=1S/C37H42F2N8O3/c1-3-29(4-2)47-36(48)46(26-42-47)32-8-6-30(7-9-32)43-15-17-44(18-16-43)31-10-12-33(13-11-31)49-21-27-20-37(50-22-27,23-45-25-40-24-41-45)34-14-5-28(38)19-35(34)39/h5-14,19,24-27,29H,3-4,15-18,20-23H2,1-2H3
SMILES CCC(N1N=CN(C2C=CC(N3CCN(C4C=CC(OCC5COC(C6C=CC(F)=CC=6F)(CN6C=NC=N6)C5)=CC=4)CC3)=CC=2)C1=O)CC
别名信息
- 中文别名 -
  • 泊沙康唑杂质1
- 英文别名 -
  • D-threo-Pentitol,2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
  • 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
  • D-threo-Pentitol,2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-
  • posaconazole impurity 1
  • 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
  • Sch-51048
  • SCH51048
  • (-)-cis-4-(4-(4-(4-(5R-(2,4-Difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3R-ylmethoxy)phenyl)piperazin-1-yl)phenyl)-2-(1-ethylpropyl)-3,4-dihydro-2H-1,2,4-triazol-3-one
  • AKOS040749463
  • CHEMBL440781
  • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]Methyl]-1-(1H-1,2,4-triazol-1-yl)-
  • PD161784
  • SCHEMBL7891903
  • SCH 51048
  • ZVW2AK6BVY
  • DESHYDROXY POSACONAZOLE
  • GLXC-26357
  • 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1-ethylpropyl)-1,2,4-triazol-3-one
  • DTXSID10936543
  • 161532-65-6
  • 2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[4-(4-{4-[5-oxo-1-(pentan-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}piperazin-1-yl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)pentitol
  • 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
  • 4-{4-[4-(4-{[(3R,5R)-5-(2,4-Difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1-(ethylpropyl)-1,2,4-triazolin-5-one
  • 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(pentan-3-yl)-1,2,4-triazol-3-one
物化性质
计算特性
精确分子量 684.33479356g/mol
氢键供体数量 0
氢键受体数量 10
可旋转化学键数量 12
同位素质量 684.33479356g/mol
重原子数量 50
复杂度 1130
同位素原子数量 0
确定原子立构中心数量 2
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 5.7
拓扑分子极性表面积 91.6Ų
专业数据库参考
PubChemId 181442
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