1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propane-1,2-dione

• ChemBase ID: 745895
• Molecular Formular: C15H14FN3O2
• Molecular Mass: 287.2889632
• Monoisotopic Mass: 287.10700492
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(=O)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C15H14FN3O2/c1-9(20)15(21)19-7-6-13-11(8-19)14(18-17-13)10-4-2-3-5-12(10)16/h2-5H,6-8H2,1H3,(H,17,18)
• InChIKey: FXUDYEDMUXPWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propane-1,2-dione
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propane-1,2-dione
• Synonyms: 1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxoacetone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.641873
• LogD (pH = 7.4): 1.6419054
• Log P: 1.6419064
• Molar Refractivity: 76.1834 cm^3
• Polarizability: 29.356646 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: 1.01
• LOG S: -2.16
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2