N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 862262
• Molecular Formular: C25H27ClN4O2S
• Molecular Mass: 483.02548
• Monoisotopic Mass: 482.1543248
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2c[nH]nc2c2ccc(cc2)Cl)CCC(=O)N1
• InChI: InChI=1S/C25H27ClN4O2S/c1-33-21-8-2-17(3-9-21)14-25(13-11-23(32)29-25)12-10-22(31)27-15-19-16-28-30-24(19)18-4-6-20(26)7-5-18/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30)(H,29,32)
• InChIKey: PFDPWXJCSQDIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910643
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.131333
• LogD (pH = 7.4): 4.1314445
• Log P: 4.131446
• Molar Refractivity: 134.0711 cm^3
• Polarizability: 52.68205 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.82
• LOG S: -4.52
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8