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

• ChemBase编号: 628349
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(c(ncn1)CCc1cn(nc1)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncnc1CCc1cnn(c1)C
• InChI: InChI=1S/C16H19N5/c1-12-4-6-15(13(2)8-12)21-16(17-11-19-21)7-5-14-9-18-20(3)10-14/h4,6,8-11H,5,7H2,1-3H3
• InChIKey: CEMVYOWJQBJSEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.228755
• LogD (pH = 7.4): 3.229215
• Log P: 3.2292206
• 摩尔折射率: 96.3432 cm^3
• 极化性: 31.739141 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.51
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4