2-oxo-1-phenyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 862446
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C1(=O)N(CCC1C(=O)NCc1c(Cn2nccc2)cccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H22N4O2/c27-21(20-11-14-26(22(20)28)19-9-2-1-3-10-19)23-15-17-7-4-5-8-18(17)16-25-13-6-12-24-25/h1-10,12-13,20H,11,14-16H2,(H,23,27)
• InChIKey: IXIVRWDWLKURNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 2-oxo-1-phenyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• Synonyms: 2-oxo-1-phenyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3301206
• LogD (pH = 7.4): 2.3302414
• Log P: 2.3302438
• Molar Refractivity: 118.0714 cm^3
• Polarizability: 40.80499 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6