N-butyl-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 443803
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-3-4-14-22-19(26)15-24-20(16-8-6-5-7-9-16)23-25(21(24)27)17-10-12-18(28-2)13-11-17/h5-13H,3-4,14-15H2,1-2H3,(H,22,26)
• InChIKey: MGUBFEPAHZOARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.460571
• LogD (pH = 7.4): 3.460571
• Log P: 3.460571
• Molar Refractivity: 106.5474 cm^3
• Polarizability: 40.691494 Å^3
• Polar Surface Area: 74.24 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: 1.05
• LOG S: -2.87
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 8