N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 520904
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(CCN(C(=O)c1[nH]nnc1)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1cnn[nH]1)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-18(14(19)13-10-15-17-16-13)8-9-22(20,21)12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: LZHOUBMMVWXSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.131657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69031775
• LogD (pH = 7.4): -0.3497284
• Log P: 0.7789955
• Molar Refractivity: 84.2375 cm^3
• Polarizability: 32.03189 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.08
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6