4-(2-ethoxyphenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 748936
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1C1CC(=O)N(C1)C
• InChI: InChI=1S/C15H18N4O3/c1-3-22-12-7-5-4-6-11(12)19-14(16-17-15(19)21)10-8-13(20)18(2)9-10/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)
• InChIKey: SYGJBLZCPUGEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethoxyphenyl)-5-(1-methyl-5-oxopyrrolidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethoxyphenyl)-5-(1-methyl-5-oxopyrrolidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.202197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7668975
• LogD (pH = 7.4): 0.7606969
• Log P: 0.76697725
• 摩尔折射率: 79.6485 cm^3
• 极化性: 30.437933 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.43
• LOG S: -1.78
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4