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

• ChemBase ID: 573609
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2c(nc(cc2)C)CC)CC1)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H27N5O3/c1-4-15-16(7-6-13(3)20-15)27-12-17(25)23-10-8-14(9-11-23)18-21-22-19(26)24(18)5-2/h6-7,14H,4-5,8-12H2,1-3H3,(H,22,26)
• InChIKey: NGQGIYSXNWKJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.381699
• LogD (pH = 7.4): 0.97896296
• Log P: 0.9966531
• Molar Refractivity: 100.4235 cm^3
• Polarizability: 38.604366 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.67
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6