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

• ChemBase ID: 700739
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1ncccc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C1CCS(=O)(=O)C1)c1ccccn1
• InChI: InChI=1S/C17H17N5O3S/c1-25-17-13(5-4-9-19-17)16-20-15(14-6-2-3-8-18-14)21-22(16)12-7-10-26(23,24)11-12/h2-6,8-9,12H,7,10-11H2,1H3
• InChIKey: LGFOSXRCHYSKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.275583
• LogD (pH = 7.4): 1.2757261
• Log P: 1.275728
• Molar Refractivity: 127.2901 cm^3
• Polarizability: 38.37225 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.17
• LOG S: -2.91
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 4