4-[3-(1H-pyrazol-1-yl)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 424989
• Molecular Formular: C9H15N3O3S
• Molecular Mass: 245.2987
• Monoisotopic Mass: 245.08341236
• SMILES: S1(=O)(=O)N(CCOC1)CCCn1nccc1
• Canonical SMILES: O=S1(=O)COCCN1CCCn1cccn1
• InChI: InChI=1S/C9H15N3O3S/c13-16(14)9-15-8-7-12(16)6-2-5-11-4-1-3-10-11/h1,3-4H,2,5-9H2
• InChIKey: WIASFSFAKMGYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042973
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9081129
• LogD (pH = 7.4): -0.90797865
• Log P: -0.9079769
• Molar Refractivity: 70.1603 cm^3
• Polarizability: 23.56373 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.6
• LOG S: -1.86
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4