5-oxo-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 356316
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H15N3O3/c19-14-8-12(15(20)21)10-17(14)9-11-3-1-4-13(7-11)18-6-2-5-16-18/h1-7,12H,8-10H2,(H,20,21)
• InChIKey: IGDIFWMHSVVNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.52
• Polar Surface Area: 75.43 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.127623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55619156
• LogD (pH = 7.4): -2.2495224
• Log P: 0.8330104
• Molar Refractivity: 76.2148 cm^3
• Polarizability: 29.458052 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4