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

• ChemBase编号: 545411
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-18-8-6-15(7-9-18)10-11-26-20(23-24-21(26)28)17-12-19(27)25(14-17)13-16-4-2-1-3-5-16/h1-9,17H,10-14H2,(H,24,28)
• InChIKey: ZQNSBNAIDXGTOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7901695
• LogD (pH = 7.4): 2.7884576
• Log P: 2.7901914
• 摩尔折射率: 102.8557 cm^3
• 极化性: 38.99827 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6