N'-(2-ethoxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propanediamide

• ChemBase ID: 765026
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C17H23N5O3/c1-3-9-22-12-19-21-15(22)11-18-16(23)10-17(24)20-13-7-5-6-8-14(13)25-4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,23)(H,20,24)
• InChIKey: OJAOBENAEMJEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54066044
• LogD (pH = 7.4): 0.5407694
• Log P: 0.54077905
• Molar Refractivity: 96.4757 cm^3
• Polarizability: 35.474453 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.21
• LOG S: -2.85
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9