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

• ChemBase ID: 695281
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C17H16N4OS/c1-2-22-13-7-5-12(6-8-13)16-19-15-10-18-21(17(15)20-16)11-14-4-3-9-23-14/h3-10H,2,11H2,1H3,(H,19,20)
• InChIKey: RAVQQXGDPJVLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5271094
• LogD (pH = 7.4): 3.5551531
• Log P: 3.5596383
• Molar Refractivity: 111.8899 cm^3
• Polarizability: 35.41124 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -5.38
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6