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

• ChemBase ID: 115305
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c12c(sc(n1)N1CCCC1)c(n[nH]c2=O)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C15H14N4OS/c20-14-12-13(21-15(16-12)19-8-4-5-9-19)11(17-18-14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,18,20)
• InChIKey: OMXYFAXQUJUTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986458
• PubChem SID: 162100007
• PubChem CID: 33676868

CALCULATED PROPERTIES

• Acid pKa: 10.395864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1119087
• LogD (pH = 7.4): 3.1115253
• Log P: 3.1119134
• Molar Refractivity: 82.2324 cm^3
• Polarizability: 30.169315 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.9

Product Information

• Purity: 95+%