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

• ChemBase编号: 774635
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(nc(n1)CCSC)Cc1c([nH]c2c1cccc2)C)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)Cc1c(C)[nH]c2c1cccc2)CC(CC)O
• InChI: InChI=1S/C19H26N4OS/c1-4-14(24)12-23-19(21-18(22-23)9-10-25-3)11-16-13(2)20-17-8-6-5-7-15(16)17/h5-8,14,20,24H,4,9-12H2,1-3H3
• InChIKey: COPIBPFKJTWGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6584907
• LogD (pH = 7.4): 3.65872
• Log P: 3.658723
• 摩尔折射率: 116.475 cm^3
• 极化性: 40.99017 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8