5-acetyl-3-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 403114
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c2nc(nn2CCO)c2ccncc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C(=O)C)c([nH]c1=O)C)c1ccncc1
• InChI: InChI=1S/C17H17N5O3/c1-10-13(11(2)24)9-14(17(25)19-10)16-20-15(21-22(16)7-8-23)12-3-5-18-6-4-12/h3-6,9,23H,7-8H2,1-2H3,(H,19,25)
• InChIKey: ANZYLADZZCBHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-[2-(2-hydroxyethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-[1-(2-hydroxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.743383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51158893
• LogD (pH = 7.4): 0.512514
• Log P: 0.51270807
• Molar Refractivity: 114.968 cm^3
• Polarizability: 34.758244 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.41
• LOG S: -2.63
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5