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

• ChemBase编号: 449756
• 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)Cc1ccc(cc1)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(n[nH]c1=O)Cc1ccc(cc1)O)OC
• InChI: InChI=1S/C17H17N3O4/c1-23-13-7-8-15(24-2)14(10-13)20-16(18-19-17(20)22)9-11-3-5-12(21)6-4-11/h3-8,10,21H,9H2,1-2H3,(H,19,22)
• InChIKey: LNOXGVKSGOQTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.25508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5371344
• LogD (pH = 7.4): 2.531382
• Log P: 2.537208
• 摩尔折射率: 87.4691 cm^3
• 极化性: 33.441322 Å^3
• 极化表面积: 83.39 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: 2.71
• LOG S: -3.32
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 5