2-[3-tert-butyl-5-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 705184
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nc(nn1CC(=O)O)C(C)(C)C)c1c(c(ccc1)C)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccc(c1O)C)C(C)(C)C
• InChI: InChI=1S/C15H19N3O3/c1-9-6-5-7-10(12(9)21)13-16-14(15(2,3)4)17-18(13)8-11(19)20/h5-7,21H,8H2,1-4H3,(H,19,20)
• InChIKey: OSRALPGSXLPLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-tert-butyl-5-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-tert-butyl-5-(2-hydroxy-3-methylphenyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-tert-butyl-5-(2-hydroxy-3-methylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9720607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2210956
• LogD (pH = 7.4): 0.55264854
• Log P: 3.7590978
• 摩尔折射率: 100.6706 cm^3
• 极化性: 30.38793 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.27
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4