2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase ID: 557512
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(Cc1ncccc1C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(Cc1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-4-25-20(17-10-6-5-7-11-17)24-26(21(25)28)14-19(27)23-16(3)13-18-15(2)9-8-12-22-18/h5-12,16H,4,13-14H2,1-3H3,(H,23,27)
• InChIKey: SVIHCVXYGUISOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.619191
• LogD (pH = 7.4): 2.746559
• Log P: 2.7484746
• Molar Refractivity: 107.2745 cm^3
• Polarizability: 40.901474 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.21
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7