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

• ChemBase编号: 792375
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H14N4O/c20-15(13-7-10-3-1-2-4-11(10)18-13)19-6-5-12-14(8-19)17-9-16-12/h1-4,7,9,18H,5-6,8H2,(H,16,17)
• InChIKey: YAEBPODYHHGQGB-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}-1H-indole
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-indole
• 别名: 5-(1H-indol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.076716
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.17749476
• LogD (pH = 7.4): 0.69199795
• Log P: 0.70866454
• 摩尔折射率: 76.2365 cm^3
• 极化性: 29.57055 Å^3
• 极化表面积: 64.78 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: 2
• Log P: -0.5
• LOG S: -2.03
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1