5-methoxy-2-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenol

• ChemBase编号: 682883
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(n(nc(n1)C)c1ccccc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1nc(nn1c1ccccc1)C
• InChI: InChI=1S/C16H15N3O2/c1-11-17-16(14-9-8-13(21-2)10-15(14)20)19(18-11)12-6-4-3-5-7-12/h3-10,20H,1-2H3
• InChIKey: LEFCOKIQGYIZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenol
• IUPAC传统名: 5-methoxy-2-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)phenol
• 别名: 5-methoxy-2-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.367149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.411932
• LogD (pH = 7.4): 3.3682673
• Log P: 3.4125402
• 摩尔折射率: 91.7639 cm^3
• 极化性: 31.682928 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.37
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3