N-butyl-N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase ID: 616150
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1ccc(F)cc1)CCCC)c1cnccc1
• Canonical SMILES: CCCCN(C(=O)Cc1[nH]nc(n1)c1cccnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-3-11-26(14-15-6-8-17(21)9-7-15)19(27)12-18-23-20(25-24-18)16-5-4-10-22-13-16/h4-10,13H,2-3,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: WNSZEZMEYDFBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(4-fluorophenyl)methyl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC Traditional name: N-butyl-N-[(4-fluorophenyl)methyl]-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• Synonyms: N-butyl-N-(4-fluorobenzyl)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.591046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6046972
• LogD (pH = 7.4): 3.4066658
• Log P: 3.6149082
• Molar Refractivity: 113.2767 cm^3
• Polarizability: 38.980312 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.18
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8