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

• ChemBase ID: 842317
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1c(n(nc1c1cc(ccc1)C)CCO)c1c[nH]c(=O)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(=O)[nH]c1)c1cccc(c1)C
• InChI: InChI=1S/C16H16N4O2/c1-11-3-2-4-12(9-11)15-18-16(20(19-15)7-8-21)13-5-6-14(22)17-10-13/h2-6,9-10,21H,7-8H2,1H3,(H,17,22)
• InChIKey: MKHZGFGPQCBANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.141195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1477175
• LogD (pH = 7.4): 2.1476471
• Log P: 2.1477191
• Molar Refractivity: 106.7216 cm^3
• Polarizability: 31.791878 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.38
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4