2-phenyl-N-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 348749
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)17-16(21)20-9-8-13-14(10-20)19-15(18-13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: GNHLXCMXOJEXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(propan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-isopropyl-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-isopropyl-2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739298
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2886933
• LogD (pH = 7.4): 1.5199951
• Log P: 1.5240107
• 摩尔折射率: 92.4444 cm^3
• 极化性: 31.908365 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2