1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 515288
• Molecular Formular: C12H17N5OS
• Molecular Mass: 279.36128
• Monoisotopic Mass: 279.11538119
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5OS/c1-8-10-11(15(3)14-8)13-12(19-10)17-6-4-16(5-7-17)9(2)18/h4-7H2,1-3H3
• InChIKey: JTQGKRSZVAPTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)ethanone
• Synonyms: 5-(4-acetylpiperazin-1-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54993
• LogD (pH = 7.4): 0.55002147
• Log P: 0.5500226
• Molar Refractivity: 85.0489 cm^3
• Polarizability: 28.005783 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -2.71
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 1