N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole | 161532-65-6
N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole
161532-65-6
C37H42N8O3F2
684.77798
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
- 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 |
N-Des(D-threo-pentitol),-N-(3-pentyl)-Posaconazole推荐生产厂家