5-(2,6-dimethoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 777164
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)cnn2c1ccccc1)OC
• InChI: InChI=1S/C18H16N4O2/c1-23-14-9-6-10-15(24-2)16(14)17-20-13-11-19-22(18(13)21-17)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,20,21)
• InChIKey: CMTZSZHRLYHVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.555092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.060744
• LogD (pH = 7.4): 3.0400398
• Log P: 3.065763
• Molar Refractivity: 101.5603 cm^3
• Polarizability: 36.383923 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: 3.42
• LOG S: -4.45
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6