4-ethyl-1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 538228
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(no1)c1ccc(cc1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1onc(n1)c1ccc(cc1)C)C1CCCNC1
• InChI: InChI=1S/C19H24N6O2/c1-3-24-18(15-5-4-10-20-11-15)22-25(19(24)26)12-16-21-17(23-27-16)14-8-6-13(2)7-9-14/h6-9,15,20H,3-5,10-12H2,1-2H3
• InChIKey: SZUYKCLJQYGXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45611745
• LogD (pH = 7.4): 1.7985959
• Log P: 3.6878457
• Molar Refractivity: 112.9932 cm^3
• Polarizability: 39.04482 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -3.11
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5