3-methyl-4-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 520868
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c12nc(c3c(nn(c3)CC=C)C)[nH]c1cnn2C(CCC)C
• Canonical SMILES: CCCC(n1ncc2c1nc([nH]2)c1cn(nc1C)CC=C)C
• InChI: InChI=1S/C16H22N6/c1-5-7-11(3)22-16-14(9-17-22)18-15(19-16)13-10-21(8-6-2)20-12(13)4/h6,9-11H,2,5,7-8H2,1,3-4H3,(H,18,19)
• InChIKey: MGKQHDDEFZWGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[1-(pentan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-[1-(pentan-2-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 5-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1-(1-methylbutyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.762587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.742902
• LogD (pH = 7.4): 2.737816
• Log P: 2.7541013
• Molar Refractivity: 120.1256 cm^3
• Polarizability: 34.04811 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.32
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6