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

• ChemBase编号: 452339
• 分子式: C15H14ClN3O4
• 平均质量: 335.74236
• 单一同位素质量: 335.06728362
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1C(=O)O)nc[nH]2)Cl
• InChI: InChI=1S/C15H14ClN3O4/c1-23-11-3-2-8(16)6-9(11)14(20)19-5-4-10-12(18-7-17-10)13(19)15(21)22/h2-3,6-7,13H,4-5H2,1H3,(H,17,18)(H,21,22)
• InChIKey: QXTVNLREWCIYNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8772073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26440218
• LogD (pH = 7.4): -1.512512
• Log P: -0.12906086
• 摩尔折射率: 82.5206 cm^3
• 极化性: 31.25184 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.16
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3