N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 683578
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(C(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-2-16(22-12-4-10-20-22)18(24)19-13-14-6-8-15(9-7-14)21-11-3-5-17(21)23/h4,6-10,12,16H,2-3,5,11,13H2,1H3,(H,19,24)
• InChIKey: SEXXNTATDHFDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.922765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4402573
• LogD (pH = 7.4): 1.4403604
• Log P: 1.4403617
• 摩尔折射率: 102.2696 cm^3
• 极化性: 34.980515 Å^3
• 极化表面积: 67.23 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: 0.98
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6