1-{4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 411776
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(C(=O)C)cc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H18FN3O2/c1-13(26)14-6-8-15(9-7-14)21(27)25-11-10-19-17(12-25)20(24-23-19)16-4-2-3-5-18(16)22/h2-9H,10-12H2,1H3,(H,23,24)
• InChIKey: CFCGSWWRSUHGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7644753
• LogD (pH = 7.4): 2.7645078
• Log P: 2.7645087
• Molar Refractivity: 101.9107 cm^3
• Polarizability: 38.691425 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -5.04
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3