5-(furan-3-yl)-1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 754882
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c12nc([nH]c2cnn1C(C(C)C)C)c1cocc1
• Canonical SMILES: CC(C(n1ncc2c1nc([nH]2)c1cocc1)C)C
• InChI: InChI=1S/C13H16N4O/c1-8(2)9(3)17-13-11(6-14-17)15-12(16-13)10-4-5-18-7-10/h4-9H,1-3H3,(H,15,16)
• InChIKey: BYGXRYRCFMMELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-yl)-1-(3-methylbutan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(furan-3-yl)-1-(3-methylbutan-2-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-(1,2-dimethylpropyl)-5-(3-furyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.91403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5100148
• LogD (pH = 7.4): 2.5126185
• Log P: 2.5242708
• Molar Refractivity: 89.852 cm^3
• Polarizability: 27.05139 Å^3
• Polar Surface Area: 59.64 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: 3.46
• LOG S: -3.94
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3