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

• ChemBase ID: 741072
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1cc(F)ccc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H16FN3O2S/c19-14-6-4-5-13(11-14)18-16-12-22(10-9-17(16)20-21-18)25(23,24)15-7-2-1-3-8-15/h1-8,11H,9-10,12H2,(H,20,21)
• InChIKey: CFXFVFGDNABECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9621737
• LogD (pH = 7.4): 2.9622505
• Log P: 2.9622517
• Molar Refractivity: 94.5874 cm^3
• Polarizability: 37.394913 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: -4.8
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2