2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 522511
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(c(c1)C)n1cnnc1)C
• Canonical SMILES: Cn1c2ccccc2nc1c1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H16N6/c1-11-8-13(12(2)22(11)21-9-17-18-10-21)16-19-14-6-4-5-7-15(14)20(16)3/h4-10H,1-3H3
• InChIKey: GIVQACMNHQCAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90157825
• LogD (pH = 7.4): 0.9827253
• Log P: 0.98387355
• 摩尔折射率: 100.4754 cm^3
• 极化性: 33.434162 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 2