5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 442571
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25FN4O/c24-20-7-5-18(6-8-20)16-25-13-11-21-9-10-23(29)27(21)17-19-3-1-4-22(15-19)28-14-2-12-26-28/h1-8,12,14-15,21,25H,9-11,13,16-17H2
• InChIKey: DZELHRKBCKWPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-{2-[(4-fluorobenzyl)amino]ethyl}-1-[3-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09446773
• LogD (pH = 7.4): 1.0092987
• Log P: 3.0768569
• Molar Refractivity: 112.2179 cm^3
• Polarizability: 43.3806 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8