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

• ChemBase编号: 470988
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H17N3O5/c1-23-13-7-5-11(9-15(13)25-3)20-16(18-19-17(20)22)10-4-6-12(21)14(8-10)24-2/h4-9,21H,1-3H3,(H,19,22)
• InChIKey: MEHHYGHOKWGRJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.399241
• LogD (pH = 7.4): 2.3890753
• Log P: 2.3993714
• 摩尔折射率: 89.8809 cm^3
• 极化性: 34.1361 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 98.6 Å^2
• 可自由旋转的化学键: 5