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

• ChemBase编号: 818212
• 分子式: C14H10ClF2N3O3
• 平均质量: 341.6973064
• 单一同位素质量: 341.03787532
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C14H10ClF2N3O3/c15-7-4-9(17)8(16)3-6(7)13(21)20-2-1-10-11(19-5-18-10)12(20)14(22)23/h3-5,12H,1-2H2,(H,18,19)(H,22,23)
• InChIKey: IXQCCAPDOZAXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6402652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.173858
• LogD (pH = 7.4): -1.0734831
• Log P: 0.30204496
• 摩尔折射率: 76.4902 cm^3
• 极化性: 28.340149 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.06
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2