1-(2,5-dimethylphenyl)-3-methyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 407462
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(nc(n1)C)c1c(ccc(c1)C)C)C(n1ncnc1)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1C(n1cncn1)C)C)C
• InChI: InChI=1S/C15H18N6/c1-10-5-6-11(2)14(7-10)21-15(18-13(4)19-21)12(3)20-9-16-8-17-20/h5-9,12H,1-4H3
• InChIKey: VKWCXGZHXWIHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-3-methyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-3-methyl-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-3-methyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8396678
• LogD (pH = 7.4): 2.8399084
• Log P: 2.8399115
• 摩尔折射率: 94.8116 cm^3
• 极化性: 30.930656 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.64
• LOG S: -3.52
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3