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

• ChemBase编号: 819069
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c18-15(22)17(7-8-17)16(23)21-9-6-12-13(10-21)20-14(19-12)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,22)(H,19,20)
• InChIKey: VVPMEWCZKKBJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.740009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34534365
• LogD (pH = 7.4): 0.57703316
• Log P: 0.5810577
• 摩尔折射率: 95.1432 cm^3
• 极化性: 33.09711 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.65
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 3