2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-propylacetamide

• ChemBase ID: 441086
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1(c(=O)n(nc1Cc1ccccc1)c1ccc(cc1)OC)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3/c1-3-13-22-20(26)15-24-19(14-16-7-5-4-6-8-16)23-25(21(24)27)17-9-11-18(28-2)12-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
• InChIKey: ZMUQBRYJYPFPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.45
• LOG S: -4.07
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 105.9978 cm^3
• Polarizability: 40.705593 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.099594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.996168
• LogD (pH = 7.4): 2.996168
• Log P: 2.996168