4-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 662231
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1(c2cc(c3c(cc(cc3C)OC)C)ccc2)cnnc1
• Canonical SMILES: COc1cc(C)c(c(c1)C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H17N3O/c1-12-7-16(21-3)8-13(2)17(12)14-5-4-6-15(9-14)20-10-18-19-11-20/h4-11H,1-3H3
• InChIKey: KXKBXESOGYDKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-1,2,4-triazole
• 别名: 4-(4'-methoxy-2',6'-dimethylbiphenyl-3-yl)-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): 3.2922196
• LogD (pH = 7.4): 3.2923539
• Log P: 3.2923555
• 摩尔折射率: 95.9044 cm^3
• 极化性: 33.584717 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.5
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3