3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 319987
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cnc(cc2)OCC)CCC1)CC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H27N5O2/c1-4-23-17(20-21(3)18(23)24)15-7-6-10-22(13-15)12-14-8-9-16(19-11-14)25-5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3
• InChIKey: BDEXGQUYJAFEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4022072
• LogD (pH = 7.4): 1.9394628
• Log P: 2.1872299
• Molar Refractivity: 97.2609 cm^3
• Polarizability: 37.19647 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.28
• LOG S: -3.27
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6