3-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 466747
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nccc2)OCC)CC1)C)CC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H25N5O3/c1-4-23-15(20-21(3)18(23)25)13-8-11-22(12-9-13)17(24)14-7-6-10-19-16(14)26-5-2/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
• InChIKey: JXMQYAZRFQHRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2-ethoxypyridin-3-yl)carbonyl]piperidin-4-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): 1.3878587
• LogD (pH = 7.4): 1.3879173
• Log P: 1.3879181
• Molar Refractivity: 97.744 cm^3
• Polarizability: 36.715076 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.46
• LOG S: -2.74
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5