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

• ChemBase ID: 861132
• Molecular Formular: C22H17FN4O
• Molecular Mass: 372.3949832
• Monoisotopic Mass: 372.1386394
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc3c(cc2)cccc3)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H17FN4O/c23-16-6-3-5-15(12-16)21-17-13-27(11-10-19(17)25-26-21)22(28)20-9-8-14-4-1-2-7-18(14)24-20/h1-9,12H,10-11,13H2,(H,25,26)
• InChIKey: BYQKMTFJEPGSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7502832
• LogD (pH = 7.4): 3.750365
• Log P: 3.7503662
• Molar Refractivity: 105.0572 cm^3
• Polarizability: 41.583466 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: 3.52
• LOG S: -5.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2