2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

• ChemBase ID: 694090
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1n[nH]c(=O)[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-2-10-20(11-6-9-13-7-4-3-5-8-13)15(21)12-14-17-16(22)19-18-14/h3-9H,2,10-12H2,1H3,(H2,17,18,19,22)/b9-6+
• InChIKey: PGVBOESSYNANSG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• IUPAC Traditional name: 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• Synonyms: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1860657
• LogD (pH = 7.4): 2.1535916
• Log P: 2.1864986
• Molar Refractivity: 85.3291 cm^3
• Polarizability: 32.132423 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.76
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 7