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

• ChemBase ID: 672115
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(c3nc(on3)C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25-17(21-22-19(25)27)13-7-9-24(10-8-13)18(26)15-6-4-5-14(11-15)16-20-12(2)28-23-16/h4-6,11,13H,3,7-10H2,1-2H3,(H,22,27)
• InChIKey: YCQDYCVYQVIERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5729465
• LogD (pH = 7.4): 2.572626
• Log P: 2.5729508
• Molar Refractivity: 113.9468 cm^3
• Polarizability: 38.55917 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.79
• Polar Surface Area: 109.91 Å^2
• Rotatable Bonds: 4