5-[3-(3-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 342204
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C21H19N3O4/c1-28-16-7-3-5-14(11-16)13-4-2-6-15(10-13)20(25)24-9-8-17-18(23-12-22-17)19(24)21(26)27/h2-7,10-12,19H,8-9H2,1H3,(H,22,23)(H,26,27)
• InChIKey: PDEWLAOEHLLJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(3-methoxyphenyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3'-methoxybiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1613977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7891541
• LogD (pH = 7.4): -0.46055526
• Log P: 0.8706075
• 摩尔折射率: 102.852 cm^3
• 极化性: 40.172592 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4