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

• ChemBase ID: 585400
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1c(n(nc1c1ccncc1)c1cc(ncc1)C)C1CCS(=O)(=O)CC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCS(=O)(=O)CC1)c1ccncc1
• InChI: InChI=1S/C18H19N5O2S/c1-13-12-16(4-9-20-13)23-18(15-5-10-26(24,25)11-6-15)21-17(22-23)14-2-7-19-8-3-14/h2-4,7-9,12,15H,5-6,10-11H2,1H3
• InChIKey: LAOUXFLYQULFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[2-(2-methylpyridin-4-yl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• Synonyms: 4-[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.556974
• LogD (pH = 7.4): 0.25078586
• Log P: 0.93036574
• Molar Refractivity: 109.8285 cm^3
• Polarizability: 39.418728 Å^3
• Polar Surface Area: 90.63 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: 0.96
• LOG S: -2.71
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 3