5-{3-[(3-ethylphenyl)carbamoyl]propanoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 620995
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-2-12-4-3-5-13(8-12)22-17(24)6-7-18(25)23-10-15-14(20-11-21-15)9-16(23)19(26)27/h3-5,8,11,16H,2,6-7,9-10H2,1H3,(H,20,21)(H,22,24)(H,26,27)
• InChIKey: CUYLHEPTHKFBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3-ethylphenyl)carbamoyl]propanoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{3-[(3-ethylphenyl)carbamoyl]propanoyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{4-[(3-ethylphenyl)amino]-4-oxobutanoyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3166153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4317457
• LogD (pH = 7.4): -1.5480664
• Log P: -0.37528118
• 摩尔折射率: 99.0787 cm^3
• 极化性: 37.32148 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6