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

• ChemBase ID: 624382
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: c12c([nH]c(n1)CC(C)(C)C)cnn2CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1nc([nH]2)CC(C)(C)C)C
• InChI: InChI=1S/C13H22N4/c1-9(2)8-17-12-10(7-14-17)15-11(16-12)6-13(3,4)5/h7,9H,6,8H2,1-5H3,(H,15,16)
• InChIKey: BBDUAOZPSCIFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.308855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5797873
• LogD (pH = 7.4): 2.7937167
• Log P: 2.7979155
• Molar Refractivity: 80.5105 cm^3
• Polarizability: 27.20374 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.0
• LOG S: -4.33
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 9