N-(2-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide

• ChemBase ID: 864040
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(ncn1)CCNC(=O)C)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1CCNC(=O)C
• InChI: InChI=1S/C15H20N4O/c1-3-13-4-6-14(7-5-13)10-19-15(17-11-18-19)8-9-16-12(2)20/h4-7,11H,3,8-10H2,1-2H3,(H,16,20)
• InChIKey: YPYIJIXBVAPEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.2
• LOG S: -2.21
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 90.3339 cm^3
• Polarizability: 29.7854 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.386793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6517569
• LogD (pH = 7.4): 1.6518426
• Log P: 1.6518437