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

• ChemBase ID: 382644
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12nc(c3c(cc4c(c3)OCO4)OC)[nH]c1cnn2CC1CCCCC1
• Canonical SMILES: COc1cc2OCOc2cc1c1[nH]c2c(n1)n(nc2)CC1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c1-24-15-8-17-16(25-11-26-17)7-13(15)18-21-14-9-20-23(19(14)22-18)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,21,22)
• InChIKey: CERNWIGQKAFKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.000241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2872915
• LogD (pH = 7.4): 3.2933578
• Log P: 3.3029926
• Molar Refractivity: 117.1507 cm^3
• Polarizability: 38.12128 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -5.44
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 4