4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole

• ChemBase编号: 547585
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: n1(c2n(nc(c2)C)C)c(c2c(nn(c2)CC)C)nnc1
• Canonical SMILES: CCn1nc(c(c1)c1nncn1c1cc(nn1C)C)C
• InChI: InChI=1S/C13H17N7/c1-5-19-7-11(10(3)17-19)13-15-14-8-20(13)12-6-9(2)16-18(12)4/h6-8H,5H2,1-4H3
• InChIKey: ZXGHXTMOKSDIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-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): 0.35669443
• LogD (pH = 7.4): 0.36517912
• Log P: 0.36528832
• 摩尔折射率: 120.3159 cm^3
• 极化性: 28.643862 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: 1.54
• LOG S: -2.49
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3