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

• ChemBase ID: 780405
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(c(nn(c1=O)C/C=C/c1ccccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C/C=C/c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H24N4O/c1-2-21-17(16-11-6-12-19-14-16)20-22(18(21)23)13-7-10-15-8-4-3-5-9-15/h3-5,7-10,16,19H,2,6,11-14H2,1H3/b10-7+
• InChIKey: PFXHSMYMMJADBJ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29744083
• LogD (pH = 7.4): 0.9537284
• Log P: 2.8381758
• Molar Refractivity: 92.9164 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: 1.14
• LOG S: -2.45
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5