5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 414617
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)C1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN3O3/c18-11-3-1-10(2-4-11)17(6-7-17)16(24)21-8-5-12-13(20-9-19-12)14(21)15(22)23/h1-4,9,14H,5-8H2,(H,19,20)(H,22,23)
• InChIKey: XNRLDPZAACNPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.242575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.523488
• LogD (pH = 7.4): -0.72673064
• Log P: 0.6053394
• 摩尔折射率: 87.3821 cm^3
• 极化性: 33.6693 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.59
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3