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

• ChemBase ID: 512770
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NC(C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NC(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-4-5-14-19-21(13-8-6-12(17)7-9-13)16(23)20(14)10-15(22)18-11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,18,22)
• InChIKey: NENKVIOWWHWKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.962701
• LogD (pH = 7.4): 2.962701
• Log P: 2.962701
• Molar Refractivity: 88.7402 cm^3
• Polarizability: 34.18215 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.42
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 6