4-(3,4-dimethoxyphenyl)-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 835234
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(n(c(=O)[nH]n1)c1cc(c(cc1)OC)OC)C(n1nccc1)C
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C15H17N5O3/c1-10(19-8-4-7-16-19)14-17-18-15(21)20(14)11-5-6-12(22-2)13(9-11)23-3/h4-10H,1-3H3,(H,18,21)
• InChIKey: MYBHCZRTRRDCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.833002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6773376
• LogD (pH = 7.4): 1.6630986
• Log P: 1.6776327
• 摩尔折射率: 93.6625 cm^3
• 极化性: 31.515352 Å^3
• 极化表面积: 80.98 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: 1
• Log P: 1.38
• LOG S: -2.68
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5