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

• ChemBase编号: 597907
• 分子式: C14H14N8
• 平均质量: 294.31456
• 单一同位素质量: 294.13414249
• SMILES: c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nc2c([nH]1)ccc(c2)n1cnnn1)C
• InChI: InChI=1S/C14H14N8/c1-3-12-16-8(2)13(19-12)14-17-10-5-4-9(6-11(10)18-14)22-7-15-20-21-22/h4-7H,3H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: DGWMBMIKKBAWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.577446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46214208
• LogD (pH = 7.4): 1.0601678
• Log P: 1.0782005
• 摩尔折射率: 93.4964 cm^3
• 极化性: 32.419083 Å^3
• 极化表面积: 100.96 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.03
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 3