5-(3-fluorobenzenesulfonyl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 585984
• Molecular Formular: C16H14FN3O2S2
• Molecular Mass: 363.4296632
• Monoisotopic Mass: 363.05114692
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1sccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1cccs1
• InChI: InChI=1S/C16H14FN3O2S2/c17-11-3-1-4-12(9-11)24(21,22)20-7-6-14-13(10-20)16(19-18-14)15-5-2-8-23-15/h1-5,8-9H,6-7,10H2,(H,18,19)
• InChIKey: JBHOQWPGOMPZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7393801
• LogD (pH = 7.4): 2.739398
• Log P: 2.7393997
• Molar Refractivity: 91.4773 cm^3
• Polarizability: 36.105526 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: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.96
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2