2-oxo-1-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 548512
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C1(=O)N(CCC1C(=O)NCc1ccc(n2nccc2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N4O2/c26-20(19-11-14-24(21(19)27)17-5-2-1-3-6-17)22-15-16-7-9-18(10-8-16)25-13-4-12-23-25/h1-10,12-13,19H,11,14-15H2,(H,22,26)
• InChIKey: AJMSGCGUHJGFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.111284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.263672
• LogD (pH = 7.4): 2.2637277
• Log P: 2.263729
• 摩尔折射率: 102.9171 cm^3
• 极化性: 39.720535 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: 2.95
• LOG S: -4.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5