3-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 545882
• Molecular Formular: C17H16F2N4O3
• Molecular Mass: 362.3307464
• Monoisotopic Mass: 362.11904683
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C17H16F2N4O3/c18-12-2-1-10(7-13(12)19)16-11-8-22(4-3-14(11)20-21-16)15(24)9-23-5-6-26-17(23)25/h1-2,7H,3-6,8-9H2,(H,20,21)
• InChIKey: SAMKRXLSFGQDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0614623
• LogD (pH = 7.4): 1.0615464
• Log P: 1.0615476
• Molar Refractivity: 88.4086 cm^3
• Polarizability: 33.924294 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.77
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3