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

• ChemBase ID: 755512
• Molecular Formular: C20H17F2N3O2
• Molecular Mass: 369.3646864
• Monoisotopic Mass: 369.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c(ccc2)C)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-11-3-2-4-13(19(11)26)20(27)25-8-7-17-14(10-25)18(24-23-17)12-5-6-15(21)16(22)9-12/h2-6,9,26H,7-8,10H2,1H3,(H,23,24)
• InChIKey: VWHJCKBZAHPDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.547734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2089477
• LogD (pH = 7.4): 4.179771
• Log P: 4.2094193
• Molar Refractivity: 98.7464 cm^3
• Polarizability: 37.012268 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.58
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2