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

• ChemBase ID: 772694
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n1(c(n[nH]c1=O)C1CN(C/C=C/c2ccc(F)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-6-4-12-22(13-15)11-3-5-14-7-9-16(19)10-8-14/h3,5,7-10,15H,2,4,6,11-13H2,1H3,(H,21,24)/b5-3+
• InChIKey: DGQNCKQMWPBENC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3171036
• LogD (pH = 7.4): 2.8741488
• Log P: 3.1402497
• Molar Refractivity: 93.5308 cm^3
• Polarizability: 35.05942 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: 1.59
• LOG S: -2.97
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5