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

• ChemBase ID: 497430
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C/C=C/c1ccc(F)cc1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-9-12-22(13-10-15)11-3-4-14-5-7-16(19)8-6-14/h3-8,15H,2,9-13H2,1H3,(H,21,24)/b4-3+
• InChIKey: IRBNPKNCVPMOIP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14248934
• LogD (pH = 7.4): 1.8994029
• Log P: 2.984342
• Molar Refractivity: 93.6848 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: 3.07
• LOG S: -4.23
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5