4-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-propyl-1H-pyrazole

• ChemBase ID: 635188
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: c12nc(c3c(n(nc3)CCC)C)[nH]c1cnn2CC
• Canonical SMILES: CCCn1ncc(c1C)c1nc2c([nH]1)cnn2CC
• InChI: InChI=1S/C13H18N6/c1-4-6-19-9(3)10(7-14-19)12-16-11-8-15-18(5-2)13(11)17-12/h7-8H,4-6H2,1-3H3,(H,16,17)
• InChIKey: QJZIQTZMMMYCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5739026
• LogD (pH = 7.4): 1.5733516
• Log P: 1.5867069
• Molar Refractivity: 107.2499 cm^3
• Polarizability: 28.677505 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.1
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 7