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

• ChemBase ID: 441042
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n(nc(n1)C)c1c(ccc(c1)C)C)c1c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1c[nH]c(cc1=O)C)C)C
• InChI: InChI=1S/C17H18N4O/c1-10-5-6-11(2)15(7-10)21-17(19-13(4)20-21)14-9-18-12(3)8-16(14)22/h5-9H,1-4H3,(H,18,22)
• InChIKey: RMSIRGZVIBURCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.566485
• LogD (pH = 7.4): 3.566482
• Log P: 3.5664856
• Molar Refractivity: 89.6074 cm^3
• Polarizability: 32.932766 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -2.43
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2