N-cyclopentyl-4-oxo-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butanamide

• ChemBase编号: 505098
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19(22-16-8-4-5-9-16)10-11-20(27)25-13-12-17-18(14-25)24-21(23-17)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,26)(H,23,24)
• InChIKey: WLHMKRZHGRSHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.7400055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2210766
• LogD (pH = 7.4): 1.4527706
• Log P: 1.4567952
• 摩尔折射率: 113.729 cm^3
• 极化性: 40.459106 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5