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

• ChemBase ID: 598292
• Molecular Formular: C9H15N3O3S
• Molecular Mass: 245.2987
• Monoisotopic Mass: 245.08341236
• SMILES: S1(=O)(=O)N(Cc2c(n(nc2)C)C)CCOC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H15N3O3S/c1-8-9(5-10-11(8)2)6-12-3-4-15-7-16(12,13)14/h5H,3-4,6-7H2,1-2H3
• InChIKey: POWKKDVYFDVFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84585845
• LogD (pH = 7.4): -0.84562606
• Log P: -0.8456231
• Molar Refractivity: 70.9682 cm^3
• Polarizability: 23.411266 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.81
• LOG S: -1.95
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2