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

• ChemBase ID: 861488
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c12nc([nH]c1cnn2C(CC)C)c1ccccc1
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C14H16N4/c1-3-10(2)18-14-12(9-15-18)16-13(17-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,16,17)
• InChIKey: KUQBRWLAMJKKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-5-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-phenyl-1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-sec-butyl-5-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.314286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9895995
• LogD (pH = 7.4): 3.0140572
• Log P: 3.0190525
• Molar Refractivity: 92.867 cm^3
• Polarizability: 28.368895 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: 3.88
• LOG S: -4.27
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3