3-{1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 348160
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2cn(nc2)C=C)CC1)c1ccccc1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-3-25-15-16(13-21-25)14-24-11-9-17(10-12-24)19-22-23(2)20(27)26(19)18-7-5-4-6-8-18/h3-8,13,15,17H,1,9-12,14H2,2H3
• InChIKey: XCUGGZCOYMUASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-methyl-4-phenyl-5-{1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.010369552
• LogD (pH = 7.4): 1.7838981
• Log P: 2.6890855
• Molar Refractivity: 115.6711 cm^3
• Polarizability: 39.940136 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -2.29
• Polar Surface Area: 60.88 Å^2
• Rotatable Bonds: 5