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

• ChemBase编号: 719925
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H17N3O4/c1-23-13-6-3-11(4-7-13)10-20-16(18-19-17(20)22)12-5-8-14(21)15(9-12)24-2/h3-9,21H,10H2,1-2H3,(H,19,22)
• InChIKey: TZEIEPPICONRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.468477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6235118
• LogD (pH = 7.4): 2.619941
• Log P: 2.6235573
• 摩尔折射率: 88.2527 cm^3
• 极化性: 33.441948 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5