2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]acetamide

• ChemBase ID: 442248
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCn1nnc(c1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCn1nnc(c1)C
• InChI: InChI=1S/C17H21N7O2/c1-13-10-22(21-19-13)9-8-18-16(25)12-24-17(26)23(14(2)20-24)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,25)
• InChIKey: SNQZNFIBHFCZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48675334
• LogD (pH = 7.4): 0.48675877
• Log P: 0.48675886
• Molar Refractivity: 106.316 cm^3
• Polarizability: 35.955402 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.2
• LOG S: -2.08
• Polar Surface Area: 99.63 Å^2
• Rotatable Bonds: 7