3-[1-(3,4-dimethylbenzenesulfonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 490113
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N1CC(c2n(c(=O)[nH]n2)CC)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-21-16(18-19-17(21)22)14-6-5-9-20(11-14)25(23,24)15-8-7-12(2)13(3)10-15/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,19,22)
• InChIKey: AERXCERNFGEZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,4-dimethylbenzenesulfonyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(3,4-dimethylbenzenesulfonyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(3,4-dimethylphenyl)sulfonyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.12828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5264513
• LogD (pH = 7.4): 2.5257108
• Log P: 2.526461
• Molar Refractivity: 96.4868 cm^3
• Polarizability: 37.36286 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.15
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3