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

• ChemBase编号: 581143
• 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)NCc1c(n[nH]c1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-20(18-11-12-25(21(18)27)17-9-5-2-6-10-17)22-13-16-14-23-24-19(16)15-7-3-1-4-8-15/h1-10,14,18H,11-13H2,(H,22,26)(H,23,24)
• InChIKey: PPNOFUBARIXSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5150564
• LogD (pH = 7.4): 2.515168
• Log P: 2.5151703
• 摩尔折射率: 103.007 cm^3
• 极化性: 40.405666 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5