1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 370597
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H17N5OS2/c1-10-12-13(18(2)17-10)16-15(23-12)20-7-5-19(6-8-20)14(21)11-4-3-9-22-11/h3-4,9H,5-8H2,1-2H3
• InChIKey: LLEZGFMEVMXEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 1,3-dimethyl-5-[4-(2-thienylcarbonyl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3169858
• LogD (pH = 7.4): 2.3170772
• Log P: 2.3170784
• Molar Refractivity: 102.6093 cm^3
• Polarizability: 34.231148 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.22
• LOG S: -2.77
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2