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

• ChemBase ID: 774825
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c12nc([nH]c1cnn2CC(C)C)C(CC)C
• Canonical SMILES: CCC(c1[nH]c2c(n1)n(nc2)CC(C)C)C
• InChI: InChI=1S/C12H20N4/c1-5-9(4)11-14-10-6-13-16(7-8(2)3)12(10)15-11/h6,8-9H,5,7H2,1-4H3,(H,14,15)
• InChIKey: XEBLNEVLKBRTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.88

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.233058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.562203
• LogD (pH = 7.4): 2.7501278
• Log P: 2.7538357
• Molar Refractivity: 76.0613 cm^3
• Polarizability: 25.359772 Å^3
• Polar Surface Area: 46.5 Å^2