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

• ChemBase编号: 325252
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: N1(C(=O)CC(C1)NC(=O)Cn1nccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1cccn1)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c17-13-4-2-12(3-5-13)9-20-10-14(8-16(20)23)19-15(22)11-21-7-1-6-18-21/h1-7,14H,8-11H2,(H,19,22)
• InChIKey: ZTNBFFIHAGSEDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.406533
• LogD (pH = 7.4): 0.4066434
• Log P: 0.4066454
• 摩尔折射率: 92.6947 cm^3
• 极化性: 31.03606 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: 1.85
• LOG S: -2.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5