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

• ChemBase ID: 354903
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C1(=O)N(CCC1C(=O)NCCn1nccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C16H18N4O2/c21-15(17-9-12-19-10-4-8-18-19)14-7-11-20(16(14)22)13-5-2-1-3-6-13/h1-6,8,10,14H,7,9,11-12H2,(H,17,21)
• InChIKey: WWPNDSOANLGNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-oxo-1-phenyl-N-[2-(pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.121289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6828858
• LogD (pH = 7.4): 0.683016
• Log P: 0.68301845
• Molar Refractivity: 92.9352 cm^3
• Polarizability: 31.309921 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5