N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 539661
• Molecular Formular: C15H19FN4O
• Molecular Mass: 290.3359632
• Monoisotopic Mass: 290.15428947
• SMILES: c1(ncnn1CC)C(NC(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C15H19FN4O/c1-4-20-15(17-9-18-20)11(3)19-14(21)8-12-7-13(16)6-5-10(12)2/h5-7,9,11H,4,8H2,1-3H3,(H,19,21)
• InChIKey: GLBZXAKTLRKSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(5-fluoro-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1483638
• LogD (pH = 7.4): 2.1483967
• Log P: 2.1484032
• Molar Refractivity: 90.6017 cm^3
• Polarizability: 29.478203 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.46
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5