3-{[2-(furan-2-yl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 331059
• Molecular Formular: C14H14N4O4S
• Molecular Mass: 334.35036
• Monoisotopic Mass: 334.07357595
• SMILES: n12c(nc(n1)c1occc1)[nH]c(cc2=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: O=c1cc(CC2CCS(=O)(=O)C2)[nH]c2n1nc(n2)c1ccco1
• InChI: InChI=1S/C14H14N4O4S/c19-12-7-10(6-9-3-5-23(20,21)8-9)15-14-16-13(17-18(12)14)11-2-1-4-22-11/h1-2,4,7,9H,3,5-6,8H2,(H,15,16,17)
• InChIKey: WBYVIXHFBYEYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(furan-2-yl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[2-(furan-2-yl)-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(2-furyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.493774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0273772
• LogD (pH = 7.4): 1.0270438
• Log P: 1.0273814
• Molar Refractivity: 95.7415 cm^3
• Polarizability: 31.92921 Å^3
• Polar Surface Area: 107.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.79
• LOG S: -0.1
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3