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

• ChemBase编号: 722010
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(c(nc(n1)CC(C)C)CCc1n(cnn1)C)c1c(c(ccc1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCc1nncn1C)c1cccc(c1C)C)C
• InChI: InChI=1S/C19H26N6/c1-13(2)11-17-21-18(9-10-19-22-20-12-24(19)5)25(23-17)16-8-6-7-14(3)15(16)4/h6-8,12-13H,9-11H2,1-5H3
• InChIKey: UYNZJFBLORPGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dimethylphenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2,3-dimethylphenyl)-3-isobutyl-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): 3.5517945
• LogD (pH = 7.4): 3.552876
• Log P: 3.5528898
• 摩尔折射率: 103.3338 cm^3
• 极化性: 38.152626 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: 2.98
• LOG S: -4.22
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6