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

• ChemBase ID: 436907
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cscc2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)c1ccsc1
• InChI: InChI=1S/C17H14FN3OS/c18-14-4-2-1-3-12(14)16-13-9-21(7-5-15(13)19-20-16)17(22)11-6-8-23-10-11/h1-4,6,8,10H,5,7,9H2,(H,19,20)
• InChIKey: DXXKQGFVEQMADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9872696
• LogD (pH = 7.4): 2.987302
• Log P: 2.987303
• Molar Refractivity: 88.6137 cm^3
• Polarizability: 33.633064 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -4.95
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2