N-[2-(4-ethylphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 513387
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]nc1C)SCC(=O)NCCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CCNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H20N4OS/c1-3-12-4-6-13(7-5-12)8-9-16-14(20)10-21-15-17-11(2)18-19-15/h4-7H,3,8-10H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: ZLGXUQLMDLDFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[2-(4-ethylphenyl)ethyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[2-(4-ethylphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0381572
• LogD (pH = 7.4): 2.9898014
• Log P: 3.0388253
• Molar Refractivity: 87.737 cm^3
• Polarizability: 32.86181 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7