5-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 776830
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12nc([nH]c1cnn2C1CCCC1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2)C1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O2/c1-12(8-13-6-7-16-17(9-13)25-11-24-16)18-21-15-10-20-23(19(15)22-18)14-4-2-3-5-14/h6-7,9-10,12,14H,2-5,8,11H2,1H3,(H,21,22)
• InChIKey: WMGMHMBREHXGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.240187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.432151
• LogD (pH = 7.4): 3.6176257
• Log P: 3.6212718
• Molar Refractivity: 104.5922 cm^3
• Polarizability: 36.610905 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -5.14
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4