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

• ChemBase编号: 646913
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1(c2n(nc(c2)C)C)c(Cn2nc(c(c2C)C)C)nnc1
• Canonical SMILES: Cc1cc(n(n1)C)n1cnnc1Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H19N7/c1-9-6-14(19(5)17-9)20-8-15-16-13(20)7-21-12(4)10(2)11(3)18-21/h6,8H,7H2,1-5H3
• InChIKey: ZHRNMWXXOXYBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-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): 0.48312816
• LogD (pH = 7.4): 0.49419013
• Log P: 0.4943324
• 摩尔折射率: 114.5962 cm^3
• 极化性: 29.656397 Å^3
• 极化表面积: 66.35 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: 1.46
• LOG S: -2.53
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3