1-cyclohexyl-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 484631
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(c(nc(n1)C)CCc1n(cnn1)C)C1CCCCC1
• Canonical SMILES: Cc1nc(n(n1)C1CCCCC1)CCc1nncn1C
• InChI: InChI=1S/C14H22N6/c1-11-16-13(8-9-14-17-15-10-19(14)2)20(18-11)12-6-4-3-5-7-12/h10,12H,3-9H2,1-2H3
• InChIKey: WTSLASYAYQFOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-methyl-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-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): 1.2196213
• LogD (pH = 7.4): 1.2210435
• Log P: 1.2210616
• 摩尔折射率: 91.0308 cm^3
• 极化性: 29.088795 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.21
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4