5-[2-(2-chloro-6-fluorophenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 705556
• 分子式: C15H13ClFN3O3
• 平均质量: 337.7334232
• 单一同位素质量: 337.06294719
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H13ClFN3O3/c16-9-2-1-3-10(17)8(9)4-14(21)20-6-12-11(18-7-19-12)5-13(20)15(22)23/h1-3,7,13H,4-6H2,(H,18,19)(H,22,23)
• InChIKey: CRYSYLZFHQWSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(2-chloro-6-fluorophenyl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-chloro-6-fluorophenyl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.369115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26926306
• LogD (pH = 7.4): -1.4923815
• Log P: -0.19266592
• 摩尔折射率: 80.175 cm^3
• 极化性: 30.510603 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: 0.68
• LOG S: -2.24
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3