3-(4-hydroxy-3-methoxyphenyl)-4-(2-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 843847
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1c1ccccc1OC
• InChI: InChI=1S/C16H15N3O4/c1-22-13-6-4-3-5-11(13)19-15(17-18-16(19)21)10-7-8-12(20)14(9-10)23-2/h3-9,20H,1-2H3,(H,18,21)
• InChIKey: HAUXFRIQKZMQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.996381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5569105
• LogD (pH = 7.4): 2.5466154
• Log P: 2.5570426
• 摩尔折射率: 83.4177 cm^3
• 极化性: 31.593605 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.81
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 4