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

• ChemBase ID: 670640
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H27FN4O2/c25-20-4-9-23(10-5-20)31-17-15-26-14-12-21-8-11-24(30)28(21)18-19-2-6-22(7-3-19)29-16-1-13-27-29/h1-7,9-10,13,16,21,26H,8,11-12,14-15,17-18H2
• InChIKey: UKBGZPFPLRNRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17683668
• LogD (pH = 7.4): 0.91675246
• Log P: 2.9964333
• Molar Refractivity: 118.1575 cm^3
• Polarizability: 45.902 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -4.27
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10