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

• ChemBase ID: 581285
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(=O)C(C(=O)N(CCn2nccc2)CC)CCN1c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(C1=O)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-2-20(13-14-21-11-6-10-19-21)17(23)16-9-12-22(18(16)24)15-7-4-3-5-8-15/h3-8,10-11,16H,2,9,12-14H2,1H3
• InChIKey: IXOZDJGMPVHIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065281
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2633699
• LogD (pH = 7.4): 1.2634999
• Log P: 1.2635025
• Molar Refractivity: 102.5805 cm^3
• Polarizability: 34.985855 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -2.47
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5