4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 579094
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: S1(=O)(=O)N(Cc2c(n3nc(cc3C)C)cccc2)CCOC1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1CN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H19N3O3S/c1-12-9-13(2)18(16-12)15-6-4-3-5-14(15)10-17-7-8-21-11-22(17,19)20/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: GFMOIUYEUWLWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94240063
• LogD (pH = 7.4): 0.94368905
• Log P: 0.9437055
• Molar Refractivity: 85.018 cm^3
• Polarizability: 33.580353 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.7
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3