3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 707077
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c1-2-19-14(16-17-15(19)21)12-8-13(20)18(10-12)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,17,21)
• InChIKey: WCWIVPATIMHYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9911528
• LogD (pH = 7.4): 0.9903408
• Log P: 0.9911632
• 摩尔折射率: 78.0203 cm^3
• 极化性: 29.74353 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.75
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4