3-[5-(5-hydroxypyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 343974
• Molecular Formular: C15H14N6O3S
• Molecular Mass: 358.37506
• Monoisotopic Mass: 358.08480934
• SMILES: c1(n(nc(n1)c1ccncc1)C1CS(=O)(=O)CC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1
• InChI: InChI=1S/C15H14N6O3S/c22-13-8-17-12(7-18-13)15-19-14(10-1-4-16-5-2-10)20-21(15)11-3-6-25(23,24)9-11/h1-2,4-5,7-8,11H,3,6,9H2,(H,18,22)
• InChIKey: QRTLEGMTMUVSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-hydroxypyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(5-hydroxypyrazin-2-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.786873
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.04249923
• LogD (pH = 7.4): -0.041592862
• Log P: -0.04140562
• Molar Refractivity: 120.6509 cm^3
• Polarizability: 35.597057 Å^3
• Polar Surface Area: 123.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.37
• LOG S: -2.81
• Polar Surface Area: 123.75 Å^2
• Rotatable Bonds: 3