3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 763554
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)c1n(ncn1)Cc1ccccc1
• Canonical SMILES: Cc1cc(c2ncnn2Cc2ccccc2)c(=O)n(c1C)C
• InChI: InChI=1S/C17H18N4O/c1-12-9-15(17(22)20(3)13(12)2)16-18-11-19-21(16)10-14-7-5-4-6-8-14/h4-9,11H,10H2,1-3H3
• InChIKey: XIHMSMDZBPIKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2-benzyl-1,2,4-triazol-3-yl)-1,5,6-trimethylpyridin-2-one
• Synonyms: 3-(1-benzyl-1H-1,2,4-triazol-5-yl)-1,5,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.197418
• LogD (pH = 7.4): 2.1974182
• Log P: 2.1974182
• Molar Refractivity: 99.6625 cm^3
• Polarizability: 32.409 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.29
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3