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

• ChemBase ID: 633804
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1c(F)cccc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H16FN3O2S/c19-16-9-5-4-8-14(16)18-15-12-22(11-10-17(15)20-21-18)25(23,24)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
• InChIKey: VQWRVSLBBCXCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzenesulfonyl)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(benzenesulfonyl)-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-(phenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9622188
• LogD (pH = 7.4): 2.9622507
• Log P: 2.9622517
• Molar Refractivity: 94.5874 cm^3
• Polarizability: 37.40081 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.69
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2