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

• ChemBase编号: 677085
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)CC
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C11H13N3O3/c1-3-14-10(12-13-11(14)16)7-4-5-8(15)9(6-7)17-2/h4-6,15H,3H2,1-2H3,(H,13,16)
• InChIKey: QYKRYNXOOMCCBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4135183
• LogD (pH = 7.4): 1.4099915
• Log P: 1.4135635
• 摩尔折射率: 61.9255 cm^3
• 极化性: 23.202248 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.27
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3