4-{7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}-1λ6-thiane-1,1-dione

• ChemBase ID: 691368
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c12n(ncc1c1ccccc1)c(=O)cc([nH]2)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=c1cc([nH]c2n1ncc2c1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H17N3O3S/c21-16-10-15(13-6-8-24(22,23)9-7-13)19-17-14(11-18-20(16)17)12-4-2-1-3-5-12/h1-5,10-11,13,19H,6-9H2
• InChIKey: HKTOYYYJNZNQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-{7-oxo-3-phenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl}-1λ^6-thiane-1,1-dione
• Synonyms: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.87107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8984703
• LogD (pH = 7.4): 0.8985613
• Log P: 0.8987008
• Molar Refractivity: 93.6816 cm^3
• Polarizability: 36.482513 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -1.66
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2