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

• ChemBase ID: 115316
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c12c(nc(s2)N2CCCC2)c(=O)[nH]nc1c1occc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCCC1)c1ccco1
• InChI: InChI=1S/C13H12N4O2S/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: IIAVCSMRIFAGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986464
• PubChem SID: 162100689
• PubChem CID: 33676899

CALCULATED PROPERTIES

• Acid pKa: 10.328452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1721544
• LogD (pH = 7.4): 2.1717067
• Log P: 2.1721601
• Molar Refractivity: 74.6233 cm^3
• Polarizability: 27.133858 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.265

Product Information

• Purity: 94%