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

• ChemBase编号: 830769
• 分子式: C14H14ClN3O3
• 平均质量: 307.73226
• 单一同位素质量: 307.072369
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2C(=O)O)Cl
• InChI: InChI=1S/C14H14ClN3O3/c1-21-10-3-2-7(15)6-8(10)13-17-9-4-5-16-12(14(19)20)11(9)18-13/h2-3,6,12,16H,4-5H2,1H3,(H,17,18)(H,19,20)
• InChIKey: RJNJNIDQMYKJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0695732
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8049389
• LogD (pH = 7.4): -0.8271666
• Log P: -0.7852488
• 摩尔折射率: 87.3858 cm^3
• 极化性: 30.430943 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 0.82
• LOG S: -4.21
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3