2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 585879
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H16N4O/c1-19-14-5-3-2-4-11(14)8-15(19)16(21)20-7-6-12-13(9-20)18-10-17-12/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
• InChIKey: WBMCGDOMKVUASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methylindole
• 别名: 5-[(1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.40117088
• LogD (pH = 7.4): 0.9156786
• Log P: 0.93234056
• 摩尔折射率: 81.1332 cm^3
• 极化性: 31.332424 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.47
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1