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

• ChemBase ID: 532754
• Molecular Formular: C20H15FN4O
• Molecular Mass: 346.3577032
• Monoisotopic Mass: 346.12298934
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(C#N)cccc2)C1)c1c(F)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H15FN4O/c21-17-8-4-3-7-15(17)19-16-12-25(10-9-18(16)23-24-19)20(26)14-6-2-1-5-13(14)11-22/h1-8H,9-10,12H2,(H,23,24)
• InChIKey: XWGIXOLNDSGNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.062924
• LogD (pH = 7.4): 3.0629563
• Log P: 3.0629573
• Molar Refractivity: 97.2295 cm^3
• Polarizability: 36.788532 Å^3
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.73
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2