5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 861554
• Molecular Formular: C16H14N4OS
• Molecular Mass: 310.37356
• Monoisotopic Mass: 310.08883209
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C16H14N4OS/c1-21-12-6-4-11(5-7-12)15-18-14-9-17-20(16(14)19-15)10-13-3-2-8-22-13/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: JHXHNUQKAGJFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(4-methoxyphenyl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.170245
• LogD (pH = 7.4): 3.1983519
• Log P: 3.2028303
• Molar Refractivity: 107.1413 cm^3
• Polarizability: 33.569202 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.83
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5