4-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 689292
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(=O)n(nc1C1CCNCC1)C/C=C/c1ccccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C/C=C/c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O/c1-2-21-17(16-10-12-19-13-11-16)20-22(18(21)23)14-6-9-15-7-4-3-5-8-15/h3-9,16,19H,2,10-14H2,1H3/b9-6+
• InChIKey: DISXBZSZMIVDFQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53987294
• LogD (pH = 7.4): 0.11352549
• Log P: 2.6822684
• Molar Refractivity: 93.0704 cm^3
• Polarizability: 35.401802 Å^3
• Polar Surface Area: 47.94 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: 2.31
• LOG S: -3.46
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5