2-[3-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase ID: 476311
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(=O)n(nc1C)c1cc(ccc1)C)CC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1cccc(c1)C)NCCNc1ncccc1C
• InChI: InChI=1S/C20H24N6O2/c1-14-6-4-8-17(12-14)26-20(28)25(16(3)24-26)13-18(27)21-10-11-23-19-15(2)7-5-9-22-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: UWMLCACLJHSZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• Synonyms: 2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.865447
• LogD (pH = 7.4): 1.9478247
• Log P: 2.118296
• Molar Refractivity: 108.0619 cm^3
• Polarizability: 40.129696 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.88
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7