2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 514900
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(C1=CC(=O)CC(O1)(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H16N4O3S/c1-12(2)6-8(17)5-9(19-12)10(18)13-3-4-20-11-14-7-15-16-11/h5,7H,3-4,6H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: BTXZMORKEGBFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-4-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-5H-pyran-2-carboxamide
• Synonyms: 2,2-dimethyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40205202
• LogD (pH = 7.4): 0.120296635
• Log P: 0.40727475
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 28.836071 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.58
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5