2-[(1s,2s)-1-乙基-2-羟基丙基]-2,4-二氢-4-[4-[4-(4-羟基苯基)-1-哌嗪]苯基]-3H-1,2,4-噻唑-3-酮 | 687132-01-0
2-[(1s,2s)-1-乙基-2-羟基丙基]-2,4-二氢-4-[4-[4-(4-羟基苯基)-1-哌嗪]苯基]-3H-1,2,4-噻唑-3-酮
2-(1S,2S)-1-Ethyl-2-hydroxypropyl-2,4-dihydro-4-4-4-(4-hydroxyphenyl)-1-piperazinylphenyl-3H-1,2,4-triazol-3-one
687132-01-0
C23H29N5O3
423.508064985275
名称和标识符
InChIKey |
MKXULDIKWHPPDH-JTSKRJEESA-N |
Inchi |
1S/C23H29N5O3/c1-3-22(17(2)29)28-23(31)27(16-24-28)20-6-4-18(5-7-20)25-12-14-26(15-13-25)19-8-10-21(30)11-9-19/h4-11,16-17,22,29-30H,3,12-15H2,1-2H3/t17-,22-/m0/s1 |
SMILES |
O[C@@H](C)[C@H](CC)N1C(N(C=N1)C1C=CC(=CC=1)N1CCN(C2C=CC(=CC=2)O)CC1)=O |
别名信息
- 中文别名 -
- 2-[(1s,2s)-1-乙基-2-羟基丙基]-2,4-二氢-4-[4-[4-(4-羟基苯基)-1-哌嗪]苯基]-3H-1,2,4-噻唑-3-酮
- 英文别名 -
- 3H-1,2,4-triazol-3-one, 2-[(1s,2s)-1-ethyl-2-hydroxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-
- 3H-1,2,4-Triazol-3-one,2-[(1S,2S)-1-ethyl-2-hydroxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-
- 2-[(2S,3S)-2-Hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
物化性质
实验特性
计算特性
氢键供体数量 |
2 |
氢键受体数量 |
6 |
可旋转化学键数量 |
6 |
重原子数量 |
31 |
复杂度 |
623 |
拓扑分子极性表面积 |
82.8 |