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

• ChemBase ID: 834725
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H28N4O2/c1-30-23-8-3-5-19(16-23)17-25-13-11-21-9-10-24(29)27(21)18-20-6-2-7-22(15-20)28-14-4-12-26-28/h2-8,12,14-16,21,25H,9-11,13,17-18H2,1H3
• InChIKey: IDOASEZUIBGWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40037602
• LogD (pH = 7.4): 0.6736414
• Log P: 2.7764835
• Molar Refractivity: 118.4647 cm^3
• Polarizability: 46.262295 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -3.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8