1-[5-(1H-indol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 736882
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(c(nc(n1)CCSC)c1cc2c([nH]cc2)cc1)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)cc[nH]2)CC(CC)O
• InChI: InChI=1S/C17H22N4OS/c1-3-14(22)11-21-17(19-16(20-21)7-9-23-2)13-4-5-15-12(10-13)6-8-18-15/h4-6,8,10,14,18,22H,3,7,9,11H2,1-2H3
• InChIKey: LTTYXAQMPUVEGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5393653
• LogD (pH = 7.4): 3.5394197
• Log P: 3.5394204
• 摩尔折射率: 117.2643 cm^3
• 极化性: 38.15266 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.06
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7