2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 862860
• Molecular Formular: C21H24ClN5O2
• Molecular Mass: 413.90056
• Monoisotopic Mass: 413.16185271
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H24ClN5O2/c1-25(2)13-12-23-20(28)15-26-19(14-16-6-4-3-5-7-16)24-27(21(26)29)18-10-8-17(22)9-11-18/h3-11H,12-15H2,1-2H3,(H,23,28)
• InChIKey: HJVJTXGPYNLEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.678133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.00907512
• LogD (pH = 7.4): 1.7575731
• Log P: 2.897198
• Molar Refractivity: 113.0859 cm^3
• Polarizability: 43.428425 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -5.02
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 8