3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 525322
• Molecular Formular: C21H19F2N3O2
• Molecular Mass: 383.3912664
• Monoisotopic Mass: 383.1445333
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(OCC)cccc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-2-28-19-6-4-3-5-14(19)21(27)26-10-9-18-15(12-26)20(25-24-18)13-7-8-16(22)17(23)11-13/h3-8,11H,2,9-10,12H2,1H3,(H,24,25)
• InChIKey: UZESZONILFQPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5486143
• LogD (pH = 7.4): 3.5486987
• Log P: 3.5486999
• Molar Refractivity: 102.9361 cm^3
• Polarizability: 38.98973 Å^3
• Polar Surface Area: 58.22 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: 3.0
• LOG S: -4.56
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4