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

• ChemBase编号: 497864
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(c(nc(n1)CC(C)C)CCn1ncnc1)c1c(C)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1cncn1)c1ccccc1C)C
• InChI: InChI=1S/C17H22N6/c1-13(2)10-16-20-17(8-9-22-12-18-11-19-22)23(21-16)15-7-5-4-6-14(15)3/h4-7,11-13H,8-10H2,1-3H3
• InChIKey: ZSQUECCGBGSAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methylphenyl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-isobutyl-1-(2-methylphenyl)-5-[2-(1H-1,2,4-triazol-1-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): 3.3831158
• LogD (pH = 7.4): 3.383524
• Log P: 3.383529
• 摩尔折射率: 103.7524 cm^3
• 极化性: 34.61479 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.36
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6