4-chloro-1-methyl-3-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase ID: 349585
• Molecular Formular: C12H15ClN6
• Molecular Mass: 278.7407
• Monoisotopic Mass: 278.10467219
• SMILES: c12c(nc(c3c(cn(n3)C)Cl)[nH]1)n(nc2C(C)C)C
• Canonical SMILES: Cn1cc(c(n1)c1[nH]c2c(n1)n(nc2C(C)C)C)Cl
• InChI: InChI=1S/C12H15ClN6/c1-6(2)8-10-12(19(4)17-8)15-11(14-10)9-7(13)5-18(3)16-9/h5-6H,1-4H3,(H,14,15)
• InChIKey: QLXGYKDSTNTOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-3-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-{3-isopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methylpyrazole
• Synonyms: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-isopropyl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.573717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5110955
• LogD (pH = 7.4): 2.3272536
• Log P: 2.5157945
• Molar Refractivity: 106.3047 cm^3
• Polarizability: 28.767536 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.58
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2