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

• ChemBase编号: 421947
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c1(n2c(nnc2)CCn2nccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCn1cccn1)C
• InChI: InChI=1S/C12H15N7/c1-10-8-12(17(2)16-10)19-9-13-15-11(19)4-7-18-6-3-5-14-18/h3,5-6,8-9H,4,7H2,1-2H3
• InChIKey: KFSTVYRMJYVBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.6
• 极化表面积: 66.35 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12257005
• LogD (pH = 7.4): -0.11312937
• Log P: -0.113007754
• 摩尔折射率: 104.5132 cm^3
• 极化性: 26.142628 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4