2-{5-[2-(2-methylphenyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 426508
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(n(ncn1)CCO)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: OCCn1ncnc1c1ccccc1c1ccccc1C
• InChI: InChI=1S/C17H17N3O/c1-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17-18-12-19-20(17)10-11-21/h2-9,12,21H,10-11H2,1H3
• InChIKey: PZCCKPHFDWFQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methylphenyl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(2-methylphenyl)phenyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2'-methylbiphenyl-2-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2098331
• LogD (pH = 7.4): 3.2099004
• Log P: 3.2099013
• 摩尔折射率: 105.7068 cm^3
• 极化性: 33.517124 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 2.87
• LOG S: -3.69
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4