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

• ChemBase编号: 694168
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C15H17N3O4/c1-21-8-3-4-9(11(7-8)22-2)14-17-10-5-6-16-13(15(19)20)12(10)18-14/h3-4,7,13,16H,5-6H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: WNNZKMSXQUNCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.91159475
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5727017
• LogD (pH = 7.4): -1.5890112
• Log P: -1.5493077
• 摩尔折射率: 89.0442 cm^3
• 极化性: 31.064106 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.46
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4