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

• ChemBase编号: 115214
• 分子式: C13H12ClN3O2
• 平均质量: 277.70628
• 单一同位素质量: 277.06180432
• SMILES: c12c(nc[nH]2)CC(NC1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)Cl)c2c(C1)nc[nH]2
• InChI: InChI=1S/C13H12ClN3O2/c14-8-3-1-7(2-4-8)11-12-9(15-6-16-12)5-10(17-11)13(18)19/h1-4,6,10-11,17H,5H2,(H,15,16)(H,18,19)
• InChIKey: MHKKNUFKQMLUCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06761734
• PubChem SID: 162100314
• PubChem CID: 42656965

理论计算性质

• Acid pKa: 1.2807764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1252594
• LogD (pH = 7.4): -1.009013
• Log P: -0.92233956
• 摩尔折射率: 69.7876 cm^3
• 极化性: 27.313015 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.378
• 疏水性(logP): -1.094

产品相关信息

• 纯度: 95%; 95+%