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

• ChemBase编号: 354419
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nc(n1)CC(C)C)CCc1n(cnn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCc1nncn1C)CC(C)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)11-16-20-17(9-10-18-21-19-12-23(18)3)24(22-16)14-5-7-15(25-4)8-6-14/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: WSCGXENHJZOTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 3-isobutyl-1-(4-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3560956
• LogD (pH = 7.4): 2.357178
• Log P: 2.3571918
• 摩尔折射率: 99.7146 cm^3
• 极化性: 37.139202 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7