1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 775730
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C17H24N6OS/c1-10(2)8-13-18-16(24-21-13)12-6-5-7-23(9-12)17-19-15-14(25-17)11(3)20-22(15)4/h10,12H,5-9H2,1-4H3
• InChIKey: RIKBVUDDDZQUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 5-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8426483
• LogD (pH = 7.4): 3.8427439
• Log P: 3.842745
• Molar Refractivity: 109.8275 cm^3
• Polarizability: 36.860893 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -3.88
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4