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

• ChemBase ID: 485923
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C20H21ClN4O2/c1-2-3-13-22-18(26)14-24-19(15-7-5-4-6-8-15)23-25(20(24)27)17-11-9-16(21)10-12-17/h4-12H,2-3,13-14H2,1H3,(H,22,26)
• InChIKey: VKQQEIHDAHOVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.222287
• LogD (pH = 7.4): 4.222287
• Log P: 4.222287
• Molar Refractivity: 104.889 cm^3
• Polarizability: 40.04812 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.39
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 7