1-cyclohexyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 415268
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C18H20N4O2/c1-11-7-15-16(24-10-23-15)8-13(11)17-20-14-9-19-22(18(14)21-17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,20,21)
• InChIKey: FUMBVEMLZCQKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-cyclohexyl-5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-cyclohexyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.320618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6294146
• LogD (pH = 7.4): 3.6541405
• Log P: 3.6590726
• Molar Refractivity: 110.9979 cm^3
• Polarizability: 35.517063 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -5.31
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2