N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

• ChemBase编号: 661283
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H15N5O/c24-18(15-11-21-16-6-2-1-5-14(15)16)22-10-13-4-3-7-20-17(13)23-9-8-19-12-23/h1-9,11-12,21H,10H2,(H,22,24)
• InChIKey: XXZAOQRNIZXDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.408981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5597277
• LogD (pH = 7.4): 1.9868728
• Log P: 2.010747
• 摩尔折射率: 101.8372 cm^3
• 极化性: 35.325912 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4