3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 699309
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H19FN4O3/c1-11(24)15-9-16(22-21-15)18(26)20-14-8-17(25)23(10-14)7-6-12-2-4-13(19)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: UJKLVIZSUNFGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8619475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61289173
• LogD (pH = 7.4): 0.48959652
• Log P: 0.6147291
• 摩尔折射率: 93.3136 cm^3
• 极化性: 34.61607 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.63
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6