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

• ChemBase编号: 645934
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(n(nc1CCSC)CCO)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OCCn1nc(nc1CCc1c[nH]c2c1cccc2)CCSC
• InChI: InChI=1S/C17H22N4OS/c1-23-11-8-16-19-17(21(20-16)9-10-22)7-6-13-12-18-15-5-3-2-4-14(13)15/h2-5,12,18,22H,6-11H2,1H3
• InChIKey: TYQQAGIPSJVEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.018222
• LogD (pH = 7.4): 3.0187273
• Log P: 3.0187337
• 摩尔折射率: 106.9835 cm^3
• 极化性: 37.305107 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: 2.0
• LOG S: -3.32
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8