N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 608604
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1c[nH]nc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H21FN4O2/c19-15-6-4-13(5-7-15)11-23-12-16(8-18(23)25)22-17(24)3-1-2-14-9-20-21-10-14/h4-7,9-10,16H,1-3,8,11-12H2,(H,20,21)(H,22,24)
• InChIKey: VGPSOVMQZFHXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.160874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3317279
• LogD (pH = 7.4): 1.3318697
• Log P: 1.3318716
• 摩尔折射率: 91.9037 cm^3
• 极化性: 34.695583 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7