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

• ChemBase ID: 696537
• Molecular Formular: C15H18FN3O2S
• Molecular Mass: 323.3857232
• Monoisotopic Mass: 323.11037605
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CCC)C2)c1c(F)cccc1
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C15H18FN3O2S/c1-2-9-22(20,21)19-8-7-14-12(10-19)15(18-17-14)11-5-3-4-6-13(11)16/h3-6H,2,7-10H2,1H3,(H,17,18)
• InChIKey: FXBJAZGUSVXMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8792121
• LogD (pH = 7.4): 1.8792442
• Log P: 1.879245
• Molar Refractivity: 83.8348 cm^3
• Polarizability: 33.384262 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1