1-ethyl-4-[1-(2-hydroxyethyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 475678
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(nc(nn1CCO)CCOC)c1cc(=O)n(cc1)CC
• Canonical SMILES: OCCn1nc(nc1c1ccn(c(=O)c1)CC)CCOC
• InChI: InChI=1S/C14H20N4O3/c1-3-17-6-4-11(10-13(17)20)14-15-12(5-9-21-2)16-18(14)7-8-19/h4,6,10,19H,3,5,7-9H2,1-2H3
• InChIKey: WWOLYHDLPPFFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35115245
• LogD (pH = 7.4): 0.35115406
• Log P: 0.3511541
• Molar Refractivity: 91.6918 cm^3
• Polarizability: 29.6284 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.15
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 7