4-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(3-fluorophenyl)-1H-pyrazole

• ChemBase ID: 665775
• Molecular Formular: C15H13FN6
• Molecular Mass: 296.3023232
• Monoisotopic Mass: 296.11857267
• SMILES: c12nc(c3cn(nc3)c3cc(F)ccc3)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C15H13FN6/c1-2-21-15-13(8-18-21)19-14(20-15)10-7-17-22(9-10)12-5-3-4-11(16)6-12/h3-9H,2H2,1H3,(H,19,20)
• InChIKey: BGGZWFDHJRASGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(3-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(3-fluorophenyl)pyrazole
• Synonyms: 1-ethyl-5-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.794753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2964115
• LogD (pH = 7.4): 2.2933064
• Log P: 2.3084755
• Molar Refractivity: 102.5023 cm^3
• Polarizability: 31.393127 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.35
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5