1-[2-(4-fluorophenyl)ethyl]-4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 672468
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: N1(C(=O)CC(C1)NCc1ccc(n2nccc2)cc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H23FN4O/c23-19-6-2-17(3-7-19)10-13-26-16-20(14-22(26)28)24-15-18-4-8-21(9-5-18)27-12-1-11-25-27/h1-9,11-12,20,24H,10,13-16H2
• InChIKey: XOAARGWQIOQLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)ethyl]-4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)ethyl]-4-({[4-(pyrazol-1-yl)phenyl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-[2-(4-fluorophenyl)ethyl]-4-{[4-(1H-pyrazol-1-yl)benzyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14186376
• LogD (pH = 7.4): 1.777324
• Log P: 3.0168972
• Molar Refractivity: 107.3525 cm^3
• Polarizability: 41.54008 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -4.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7