3-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 544576
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c(nnc1)Cc1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)Cc1nncn1c1ccccc1C
• InChI: InChI=1S/C17H17N3O/c1-13-5-3-4-6-16(13)20-12-18-19-17(20)11-14-7-9-15(21-2)10-8-14/h3-10,12H,11H2,1-2H3
• InChIKey: PILAKPPEJJZVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)-1,2,4-triazole
• 别名: 3-(4-methoxybenzyl)-4-(2-methylphenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0888095
• LogD (pH = 7.4): 3.0891094
• Log P: 3.0891132
• 摩尔折射率: 94.8896 cm^3
• 极化性: 32.18683 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.42
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4