2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 406812
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)O)cc3)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nc2c([nH]1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C14H14N4O2/c1-3-11-15-7(2)12(18-11)13-16-9-5-4-8(14(19)20)6-10(9)17-13/h4-6H,3H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: AODRUCHNPHFCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(2-ethyl-5-methyl-3H-imidazol-4-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8672721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.09617316
• LogD (pH = 7.4): -1.2245325
• Log P: -0.058415495
• 摩尔折射率: 83.8177 cm^3
• 极化性: 29.417727 Å^3
• 极化表面积: 94.66 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -3.46
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 3