5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 686147
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)c1cnc(n2cnnc2)cc1
• Canonical SMILES: Cc1cc2ncn(c2cc1C)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H14N6/c1-11-5-14-15(6-12(11)2)22(8-18-14)13-3-4-16(17-7-13)21-9-19-20-10-21/h3-10H,1-2H3
• InChIKey: AUTQGHXQPAACQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-1-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,3-benzodiazole
• 别名: 5,6-dimethyl-1-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9060163
• LogD (pH = 7.4): 2.3354976
• Log P: 2.3474793
• 摩尔折射率: 106.3657 cm^3
• 极化性: 33.093006 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.67
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2