(3R,5S)-5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 731550
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@H]1NC[C@@H](C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4OS/c1-24-7-6-17-20-18(16-10-15(23)11-19-16)22(21-17)14-8-12-4-2-3-5-13(12)9-14/h2-5,14-16,19,23H,6-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LPZLSTIKFDIHTK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.00740063
• LogD (pH = 7.4): 1.7488508
• Log P: 2.3832762
• 摩尔折射率: 109.3677 cm^3
• 极化性: 37.692196 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.79
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5