1-benzyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 405968
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c([nH]c(n1)c1cc3c(c(c1)OC)OCO3)c(nn2Cc1ccccc1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc2c([nH]1)c(nn2Cc1ccccc1)C
• InChI: InChI=1S/C20H18N4O3/c1-12-17-20(24(23-12)10-13-6-4-3-5-7-13)22-19(21-17)14-8-15(25-2)18-16(9-14)26-11-27-18/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: IJAFUAWEACNBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-benzyl-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-benzyl-5-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.140622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0173194
• LogD (pH = 7.4): 3.0373435
• Log P: 3.0445526
• Molar Refractivity: 120.6098 cm^3
• Polarizability: 39.149727 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: 4.22
• LOG S: -5.45
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 4