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

• ChemBase ID: 736074
• Molecular Formular: C22H17FN4O
• Molecular Mass: 372.3949832
• Monoisotopic Mass: 372.1386394
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2c(nccc2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H17FN4O/c23-17-5-1-3-15(12-17)21-18-13-27(10-8-20(18)25-26-21)22(28)16-6-7-19-14(11-16)4-2-9-24-19/h1-7,9,11-12H,8,10,13H2,(H,25,26)
• InChIKey: DZSCZKXFVNFTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3511996
• LogD (pH = 7.4): 3.3643453
• Log P: 3.3645158
• Molar Refractivity: 105.4292 cm^3
• Polarizability: 41.575806 Å^3
• Polar Surface Area: 61.88 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: 3.42
• LOG S: -5.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2