3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 470952
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(cc1)OC)C(c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]nc1C(c1ccccc1)O
• InChI: InChI=1S/C16H15N3O3/c1-22-13-9-7-12(8-10-13)19-15(17-18-16(19)21)14(20)11-5-3-2-4-6-11/h2-10,14,20H,1H3,(H,18,21)
• InChIKey: DDAQJYMPZXYTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.606426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2829719
• LogD (pH = 7.4): 2.2591176
• Log P: 2.283286
• 摩尔折射率: 80.3632 cm^3
• 极化性: 30.915089 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.87
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4