3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 401883
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H20N6O/c1-12-7-13(2)17-16(8-12)14(3)18(25-17)20(27)23-9-15-5-4-6-22-19(15)26-11-21-10-24-26/h4-8,10-11,25H,9H2,1-3H3,(H,23,27)
• InChIKey: KZVJXUDWDFXQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1070576
• LogD (pH = 7.4): 3.1071453
• Log P: 3.1071465
• 摩尔折射率: 106.4257 cm^3
• 极化性: 39.721634 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4