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

• ChemBase ID: 763277
• Molecular Formular: C17H14FN3O2
• Molecular Mass: 311.3103632
• Monoisotopic Mass: 311.10700492
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1occc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)c1ccco1
• InChI: InChI=1S/C17H14FN3O2/c18-13-5-2-1-4-11(13)16-12-10-21(8-7-14(12)19-20-16)17(22)15-6-3-9-23-15/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: KQUIZCLTXYLWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2670743
• LogD (pH = 7.4): 2.2671068
• Log P: 2.2671077
• Molar Refractivity: 83.8988 cm^3
• Polarizability: 31.84687 Å^3
• Polar Surface Area: 62.13 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: 2.41
• LOG S: -4.51
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2