5-(2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 424651
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c12c(CN(C(=O)CC3NC(=O)CC3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c19-14-3-1-12(2-4-14)9-23-16-11-22(10-13(16)8-20-23)18(25)7-15-5-6-17(24)21-15/h1-4,8,15H,5-7,9-11H2,(H,21,24)
• InChIKey: JNZDNLNGPLRTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 5-{2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5262515
• LogD (pH = 7.4): 0.52629924
• Log P: 0.5263
• Molar Refractivity: 101.1048 cm^3
• Polarizability: 33.899193 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.99
• LOG S: -2.16
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4