3-[2-(2-hydroxyphenyl)ethyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 388474
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)c1c(C)cccc1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1c1ccccc1C
• InChI: InChI=1S/C17H17N3O2/c1-12-6-2-4-8-14(12)20-16(18-19-17(20)22)11-10-13-7-3-5-9-15(13)21/h2-9,21H,10-11H2,1H3,(H,19,22)
• InChIKey: SWMKGTIEKSYSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyphenyl)ethyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(2-hydroxyphenyl)ethyl]-4-(2-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(2-hydroxyphenyl)ethyl]-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.321703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8104796
• LogD (pH = 7.4): 3.8057141
• Log P: 3.8105407
• 摩尔折射率: 84.1849 cm^3
• 极化性: 31.906689 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 3.52
• LOG S: -3.78
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4