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

• ChemBase编号: 30120
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c12c(CC(NC1c1ccc(cc1)OC)C(=O)O)[nH]cn2
• Canonical SMILES: COc1ccc(cc1)C1NC(Cc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C14H15N3O3/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)
• InChIKey: PFPSNQLRSLWTFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00420637; MFCD02057973
• PubChem SID: 160993427
• PubChem CID: 3256462

理论计算性质

• Acid pKa: 1.1447974
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9029564
• LogD (pH = 7.4): -1.7720397
• Log P: -1.6925994
• 摩尔折射率: 71.446 cm^3
• 极化性: 27.945652 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

分子性质

理化性质

• 分配系数: 0.742

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• 简要说明: Diastereomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds