3-(5-{imidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 470277
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: c1(c2nc3n(c2)cccc3)n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1nc2n(c1)cccc2)C1CCOCC1
• InChI: InChI=1S/C18H21N5O3S/c24-27(25)10-6-14(12-27)23-18(15-11-22-7-2-1-3-16(22)19-15)20-17(21-23)13-4-8-26-9-5-13/h1-3,7,11,13-14H,4-6,8-10,12H2
• InChIKey: XISDWNULDXDNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{imidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-{imidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6708307
• LogD (pH = 7.4): 0.74119407
• Log P: 0.7421727
• Molar Refractivity: 122.6696 cm^3
• Polarizability: 39.439426 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.42
• LOG S: -2.38
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 3