N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 819733
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)CNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C15H16N4O2/c20-14-6-11(7-16-15(21)12-8-17-18-9-12)10-19(14)13-4-2-1-3-5-13/h1-5,8-9,11H,6-7,10H2,(H,16,21)(H,17,18)
• InChIKey: RWZHAMXCVVTLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14204954
• LogD (pH = 7.4): 0.13194576
• Log P: 0.14219938
• Molar Refractivity: 78.6929 cm^3
• Polarizability: 29.268124 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -1.76
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4