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

• ChemBase ID: 391216
• Molecular Formular: C16H12N6OS
• Molecular Mass: 336.37108
• Monoisotopic Mass: 336.07933003
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1n(c2nccs2)ccc1
• Canonical SMILES: c1coc(c1)Cn1ncc2c1nc([nH]2)c1cccn1c1nccs1
• InChI: InChI=1S/C16H12N6OS/c1-4-13(21(6-1)16-17-5-8-24-16)14-19-12-9-18-22(15(12)20-14)10-11-3-2-7-23-11/h1-9H,10H2,(H,19,20)
• InChIKey: CAAGHHOLURRCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.902121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7208135
• LogD (pH = 7.4): 2.7204983
• Log P: 2.7324295
• Molar Refractivity: 120.4907 cm^3
• Polarizability: 34.37357 Å^3
• Polar Surface Area: 77.46 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: 3.22
• LOG S: -4.39
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4