4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 611491
• Molecular Formular: C17H12ClN5OS
• Molecular Mass: 369.82808
• Monoisotopic Mass: 369.04510871
• SMILES: c12c(C(c3c(nc4n3ccs4)Cl)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2c(Cl)nc3n2ccs3)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C17H12ClN5OS/c18-15-14(22-6-7-25-17(22)21-15)11-8-13(24)20-16-12(11)9-19-23(16)10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,20,24)
• InChIKey: SJOCBTHXQPNWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5987306
• LogD (pH = 7.4): 2.5988233
• Log P: 2.5988257
• Molar Refractivity: 109.7195 cm^3
• Polarizability: 36.621353 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.35
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 2