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

• ChemBase编号: 404816
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: c1(c2c(nc([nH]2)CC)C)nc2c(n1C)cccc2
• Canonical SMILES: CCc1[nH]c(c(n1)C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H16N4/c1-4-12-15-9(2)13(17-12)14-16-10-7-5-6-8-11(10)18(14)3/h5-8H,4H2,1-3H3,(H,15,17)
• InChIKey: GKNNKBYZVVZFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.511656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6590121
• LogD (pH = 7.4): 2.2470503
• Log P: 2.2644522
• 摩尔折射率: 81.4582 cm^3
• 极化性: 28.90159 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.19
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2