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

• ChemBase ID: 698112
• Molecular Formular: C13H22N4
• Molecular Mass: 234.34058
• Monoisotopic Mass: 234.18444672
• SMILES: c12nc([nH]c1cnn2CCCC)C(CCC)C
• Canonical SMILES: CCCCn1ncc2c1nc([nH]2)C(CCC)C
• InChI: InChI=1S/C13H22N4/c1-4-6-8-17-13-11(9-14-17)15-12(16-13)10(3)7-5-2/h9-10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: KKEODQRUFLENHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0865374
• LogD (pH = 7.4): 3.274294
• Log P: 3.278
• Molar Refractivity: 80.7917 cm^3
• Polarizability: 27.203571 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -4.55
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 9