3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-(1-phenylethyl)propanamide

• ChemBase编号: 392515
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17(18-8-4-2-5-9-18)24-22(28)13-15-27-14-12-20-21(16-27)26-23(25-20)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: UPXOHVBYPPGOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-(1-phenylethyl)propanamide
• IUPAC传统名: 3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-(1-phenylethyl)propanamide
• 别名: N-(1-phenylethyl)-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.256081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57421553
• LogD (pH = 7.4): 2.3820264
• Log P: 2.9063804
• 摩尔折射率: 121.9667 cm^3
• 极化性: 43.685555 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6