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

• ChemBase编号: 504869
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: n1(c2n(nc(c2)C)C)c(C(n2nccc2)C)nnc1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C(n1cccn1)C)C
• InChI: InChI=1S/C12H15N7/c1-9-7-11(17(3)16-9)18-8-13-15-12(18)10(2)19-6-4-5-14-19/h4-8,10H,1-3H3
• InChIKey: HXDIKSVMDDCPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-[1-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[1-(1H-pyrazol-1-yl)ethyl]-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): 0.20982991
• LogD (pH = 7.4): 0.21863043
• Log P: 0.21874376
• 摩尔折射率: 104.3077 cm^3
• 极化性: 26.217264 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: 0.43
• LOG S: -1.44
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3