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

• ChemBase ID: 314488
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: c12nc([nH]c1cnn2C(CCC)C)C(CC)C
• Canonical SMILES: CCCC(n1ncc2c1nc([nH]2)C(CC)C)C
• InChI: InChI=1S/C13H22N4/c1-5-7-10(4)17-13-11(8-14-17)15-12(16-13)9(3)6-2/h8-10H,5-7H2,1-4H3,(H,15,16)
• InChIKey: YKXXXVCJKKMGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.064531
• LogD (pH = 7.4): 3.2464185
• Log P: 3.2500064
• Molar Refractivity: 80.6095 cm^3
• Polarizability: 27.203545 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -4.36
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5