N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 825966
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N1(C(=O)CC(NC(=O)c2c[nH]nc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C15H16N4O3/c1-22-13-5-3-2-4-12(13)19-9-11(6-14(19)20)18-15(21)10-7-16-17-8-10/h2-5,7-8,11H,6,9H2,1H3,(H,16,17)(H,18,21)
• InChIKey: YVEHVKIWCYROGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09552838
• LogD (pH = 7.4): 0.08520582
• Log P: 0.09568104
• Molar Refractivity: 80.0621 cm^3
• Polarizability: 29.977484 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.93
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4