2-[5-(1,1-dioxo-1λ6-thian-4-yl)-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 733652
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCS(=O)(=O)CC1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1C1CCS(=O)(=O)CC1)CC(=O)N
• InChI: InChI=1S/C18H24N4O3S/c1-2-13-3-5-14(6-4-13)12-22-18(20-17(21-22)11-16(19)23)15-7-9-26(24,25)10-8-15/h3-6,15H,2,7-12H2,1H3,(H2,19,23)
• InChIKey: ZGPXDTYGPGYAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,1-dioxo-1λ^6-thian-4-yl)-1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(1,1-dioxo-1λ^6-thian-4-yl)-1-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(4-ethylbenzyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.487457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3886683
• LogD (pH = 7.4): 1.388689
• Log P: 1.3886893
• Molar Refractivity: 111.7269 cm^3
• Polarizability: 38.792538 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.54
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 6