3-{[1-(1-methylpiperidin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-1H-indole

• ChemBase编号: 434225
• 分子式: C20H27N5S
• 平均质量: 369.52688
• 单一同位素质量: 369.19871689
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCCc1nn(c(n1)Cc1c[nH]c2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C20H27N5S/c1-24-10-7-16(8-11-24)25-20(22-19(23-25)9-12-26-2)13-15-14-21-18-6-4-3-5-17(15)18/h3-6,14,16,21H,7-13H2,1-2H3
• InChIKey: VENWHONYCUCBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.272024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3095059
• LogD (pH = 7.4): 2.0698614
• Log P: 3.3246026
• 摩尔折射率: 121.5413 cm^3
• 极化性: 43.107903 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.28
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6