2,3,5,6-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 345907
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H24N4O/c1-6-7-21-10-19-20-15(21)9-18-17(22)16-13(4)11(2)8-12(3)14(16)5/h8,10H,6-7,9H2,1-5H3,(H,18,22)
• InChIKey: AENSZJOAJKNUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2,3,5,6-tetramethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 2,3,5,6-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9228532
• LogD (pH = 7.4): 2.9229705
• Log P: 2.922972
• Molar Refractivity: 91.4778 cm^3
• Polarizability: 33.030697 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5