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

• ChemBase ID: 738275
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: c12c(CN(C(=O)C3CC(=O)NC3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c18-14-3-1-11(2-4-14)8-22-15-10-21(9-13(15)7-20-22)17(24)12-5-16(23)19-6-12/h1-4,7,12H,5-6,8-10H2,(H,19,23)
• InChIKey: MOZVPJROBUJJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13014044
• LogD (pH = 7.4): 0.13018811
• Log P: 0.13018885
• Molar Refractivity: 96.7365 cm^3
• Polarizability: 32.07028 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.05
• LOG S: -2.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3