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

• ChemBase ID: 792669
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c12c(CN(C(=O)C(N3C(=O)CCC3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C19H21FN4O2/c1-13(23-8-2-3-18(23)25)19(26)22-11-15-9-21-24(17(15)12-22)10-14-4-6-16(20)7-5-14/h4-7,9,13H,2-3,8,10-12H2,1H3
• InChIKey: XKDDKCKTGPKYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0219121
• LogD (pH = 7.4): 1.0219599
• Log P: 1.0219605
• Molar Refractivity: 106.1258 cm^3
• Polarizability: 35.729652 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -2.45
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4