N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 432684
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1nc(cc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O2/c1-12-6-7-22(20-12)11-16(23)19-15-8-17(24)21(10-15)9-13-2-4-14(18)5-3-13/h2-7,15H,8-11H2,1H3,(H,19,23)
• InChIKey: UQCQPPWROAUAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.310025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53712976
• LogD (pH = 7.4): 0.5380039
• Log P: 0.53801554
• 摩尔折射率: 97.2862 cm^3
• 极化性: 32.788662 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5