4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 727881
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: n1(nc(cc1C)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C13H13N5/c1-10-7-11(2)18(16-10)13-5-3-12(4-6-13)17-8-14-15-9-17/h3-9H,1-2H3
• InChIKey: YXJJHDVXBRUHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4H-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): 1.1912584
• LogD (pH = 7.4): 1.1926904
• Log P: 1.1927086
• 摩尔折射率: 82.3255 cm^3
• 极化性: 27.134705 Å^3
• 极化表面积: 48.53 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: 1.42
• LOG S: -2.16
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2