N-{2-[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase ID: 463114
• Molecular Formular: C16H21FN4O
• Molecular Mass: 304.3625432
• Monoisotopic Mass: 304.16993953
• SMILES: n1(c(nc(n1)CC(C)C)CCNC(=O)C)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCNC(=O)C)c1ccccc1F)C
• InChI: InChI=1S/C16H21FN4O/c1-11(2)10-15-19-16(8-9-18-12(3)22)21(20-15)14-7-5-4-6-13(14)17/h4-7,11H,8-10H2,1-3H3,(H,18,22)
• InChIKey: RGQLDRQPLCVBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• Synonyms: N-{2-[1-(2-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7274547
• LogD (pH = 7.4): 2.7274795
• Log P: 2.7274797
• Molar Refractivity: 84.1547 cm^3
• Polarizability: 32.052193 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.32
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6