3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-(2-methylpropyl)-1H-pyrazole

• ChemBase ID: 549417
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: c12nc(c3n[nH]c(c3)CC(C)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C13H18N6/c1-4-19-13-11(7-14-19)15-12(16-13)10-6-9(17-18-10)5-8(2)3/h6-8H,4-5H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: JQRQMENCXJYHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-(2-methylpropyl)-1H-pyrazole
• IUPAC Traditional name: 3-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-5-(2-methylpropyl)-1H-pyrazole
• Synonyms: 1-ethyl-5-(5-isobutyl-1H-pyrazol-3-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.065423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2202075
• LogD (pH = 7.4): 2.1500223
• Log P: 2.223661
• Molar Refractivity: 96.0629 cm^3
• Polarizability: 28.763458 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -3.85
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4