5-(2,6-difluorophenyl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 864938
• Molecular Formular: C14H14F2N4
• Molecular Mass: 276.2845664
• Monoisotopic Mass: 276.11865291
• SMILES: c12nc([nH]c1cnn2CC(C)C)c1c(F)cccc1F
• Canonical SMILES: CC(Cn1ncc2c1nc([nH]2)c1c(F)cccc1F)C
• InChI: InChI=1S/C14H14F2N4/c1-8(2)7-20-14-11(6-17-20)18-13(19-14)12-9(15)4-3-5-10(12)16/h3-6,8H,7H2,1-2H3,(H,18,19)
• InChIKey: MMZRMGYSHSDBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenyl)-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(2,6-difluorophenyl)-1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2,6-difluorophenyl)-1-isobutyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2469366
• LogD (pH = 7.4): 3.2133372
• Log P: 3.252854
• Molar Refractivity: 93.3526 cm^3
• Polarizability: 27.687447 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -4.86
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3