1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 692520
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: c12c(C(c3c(C(F)(F)F)cccc3)CC(=O)N2)cnn1C1CCCC1
• Canonical SMILES: O=C1CC(c2ccccc2C(F)(F)F)c2c(N1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)15-8-4-3-7-12(15)13-9-16(25)23-17-14(13)10-22-24(17)11-5-1-2-6-11/h3-4,7-8,10-11,13H,1-2,5-6,9H2,(H,23,25)
• InChIKey: UGBNFMVQEXJKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.237722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6870952
• LogD (pH = 7.4): 3.6871421
• Log P: 3.6871433
• Molar Refractivity: 99.3731 cm^3
• Polarizability: 32.208282 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -4.93
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2