2-(pyrrolidin-1-yl)-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

• ChemBase ID: 115317
• Molecular Formular: C13H12N4OS2
• Molecular Mass: 304.39058
• Monoisotopic Mass: 304.04525302
• SMILES: c12c(nc(s2)N2CCCC2)c(=O)[nH]nc1c1sccc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCCC1)c1cccs1
• InChI: InChI=1S/C13H12N4OS2/c18-12-10-11(9(15-16-12)8-4-3-7-19-8)20-13(14-10)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H,16,18)
• InChIKey: GLKHIOUBCPKRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-7-(thiophen-2-yl)-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• Synonyms: 2-pyrrolidin-1-yl-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

Database IDs

• MDL Number: MFCD11986465
• PubChem SID: 162100213
• PubChem CID: 33676903

CALCULATED PROPERTIES

• Acid pKa: 10.363699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0247896
• LogD (pH = 7.4): 3.0243769
• Log P: 3.0247948
• Molar Refractivity: 79.1223 cm^3
• Polarizability: 28.910713 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.08

Product Information

• Purity: 95+%