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

• ChemBase编号: 513927
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(nc(nc1CCc1n(cnn1)C)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1CCc1nncn1C)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-8-6-7-11-17(15)26-18(12-13-19-23-21-14-25(19)2)22-20(24-26)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3
• InChIKey: NPYCPSCDAKNEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
• 别名: 1-(2-methylphenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenyl-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): 3.5183578
• LogD (pH = 7.4): 3.519271
• Log P: 3.5192826
• 摩尔折射率: 115.3028 cm^3
• 极化性: 39.39379 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5