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

• ChemBase编号: 315779
• 分子式: C15H13Cl2N3O3
• 平均质量: 354.18802
• 单一同位素质量: 353.03339665
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C15H13Cl2N3O3/c1-7-9(16)2-8(3-10(7)17)14(21)20-5-12-11(18-6-19-12)4-13(20)15(22)23/h2-3,6,13H,4-5H2,1H3,(H,18,19)(H,22,23)
• InChIKey: QMWGUSQJWMDRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dichloro-4-methylbenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(3,5-dichloro-4-methylbenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(3,5-dichloro-4-methylbenzoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2756743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7214942
• LogD (pH = 7.4): -0.5010421
• Log P: 0.7974036
• 摩尔折射率: 85.7532 cm^3
• 极化性: 32.400852 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: 1.46
• LOG S: -3.03
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2