5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid hydrate

• ChemBase编号: 310209
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)O.O
• Canonical SMILES: OC(=O)c1nc([nH]c1C)c1ccccc1.O
• InChI: InChI=1S/C11H10N2O2.H2O/c1-7-9(11(14)15)13-10(12-7)8-5-3-2-4-6-8;/h2-6H,1H3,(H,12,13)(H,14,15);1H2
• InChIKey: KJNXKRTWGLREGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid hydrate
• IUPAC传统名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid hydrate
• 别名: 5-methyl-2-phenyl-1H-imidazole-4-carboxylic acid hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23647925
• LogD (pH = 7.4): -0.9641293
• Log P: 0.3812876
• 摩尔折射率: 66.1483 cm^3
• 极化性: 21.506046 Å^3
• 极化表面积: 65.98 Å^2