2-(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase ID: 781120
• Molecular Formular: C13H12N6S
• Molecular Mass: 284.33958
• Monoisotopic Mass: 284.08441541
• SMILES: c12nc([nH]c1cnn2CC)c1n(c2nccs2)ccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cccn1c1nccs1
• InChI: InChI=1S/C13H12N6S/c1-2-19-12-9(8-15-19)16-11(17-12)10-4-3-6-18(10)13-14-5-7-20-13/h3-8H,2H2,1H3,(H,16,17)
• InChIKey: DISHNFSGTVLVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(2-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrrol-1-yl)-1,3-thiazole
• Synonyms: 1-ethyl-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.917191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2917478
• LogD (pH = 7.4): 2.2929666
• Log P: 2.3045177
• Molar Refractivity: 108.2358 cm^3
• Polarizability: 29.744165 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.67
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4