2,6-dihydroxy-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 600927
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(n(cnn1)CCC)C(NC(=O)c1c(O)cccc1O)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C14H18N4O3/c1-3-7-18-8-15-17-13(18)9(2)16-14(21)12-10(19)5-4-6-11(12)20/h4-6,8-9,19-20H,3,7H2,1-2H3,(H,16,21)
• InChIKey: FZWFJXWPVMJGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.033425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1295483
• LogD (pH = 7.4): 2.0399272
• Log P: 2.1309202
• Molar Refractivity: 79.7687 cm^3
• Polarizability: 29.086246 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.28
• LOG S: -2.69
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 5