4-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one

• ChemBase ID: 675718
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c12n(nc(c1c1ccc(cc1)Cl)COC)c(=O)cc([nH]2)C1CC(=O)NC1
• Canonical SMILES: COCc1nn2c(c1c1ccc(cc1)Cl)[nH]c(cc2=O)C1CNC(=O)C1
• InChI: InChI=1S/C18H17ClN4O3/c1-26-9-14-17(10-2-4-12(19)5-3-10)18-21-13(7-16(25)23(18)22-14)11-6-15(24)20-8-11/h2-5,7,11,21H,6,8-9H2,1H3,(H,20,24)
• InChIKey: FWMBWBHRXAJDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one
• Synonyms: 3-(4-chlorophenyl)-2-(methoxymethyl)-5-(5-oxopyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0679916
• LogD (pH = 7.4): 1.0679535
• Log P: 1.0681686
• Molar Refractivity: 99.1814 cm^3
• Polarizability: 37.938343 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -3.01
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4