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

• ChemBase ID: 840134
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: c12nc(c3n(nc(c3)C)C)[nH]c1cnn2C(C)C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C12H16N6/c1-7(2)18-12-9(6-13-18)14-11(15-12)10-5-8(3)16-17(10)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: SDBLEWMHLKIFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.752601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96711934
• LogD (pH = 7.4): 0.959143
• Log P: 0.9757615
• Molar Refractivity: 101.7154 cm^3
• Polarizability: 26.828072 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: 2.12
• LOG S: -2.8
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2