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

• ChemBase编号: 649925
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: N1(C(=O)CC(NC(=O)c2n[nH]cc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1cc[nH]n1)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN4O2/c16-11-3-1-10(2-4-11)8-20-9-12(7-14(20)21)18-15(22)13-5-6-17-19-13/h1-6,12H,7-9H2,(H,17,19)(H,18,22)
• InChIKey: WHYMLGYZOXTRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.422514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8483657
• LogD (pH = 7.4): 0.84434575
• Log P: 0.84841925
• 摩尔折射率: 78.2783 cm^3
• 极化性: 29.013426 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4