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

• ChemBase ID: 545852
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2ncccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-3-22-16(19-20(2)17(22)24)13-7-10-21(11-8-13)15(23)12-14-6-4-5-9-18-14/h4-6,9,13H,3,7-8,10-12H2,1-2H3
• InChIKey: SFQYCGMFDFRWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-[1-(pyridin-2-ylacetyl)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): 0.93310416
• LogD (pH = 7.4): 0.959985
• Log P: 0.96033955
• Molar Refractivity: 89.8981 cm^3
• Polarizability: 34.37608 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.27
• LOG S: -0.53
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4