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

• ChemBase编号: 579718
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-15-9-6-10-18(11-15)25-20(22-23-21(25)27)17-12-19(26)24(14-17)13-16-7-4-3-5-8-16/h3-11,17H,2,12-14H2,1H3,(H,23,27)
• InChIKey: VHAVZAWVSUMLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2502253
• LogD (pH = 7.4): 3.244121
• Log P: 3.2503037
• 摩尔折射率: 102.6915 cm^3
• 极化性: 39.221966 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5