2-(1-butyl-5-{hydroxy[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 705214
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: c1(nc(nn1CCCC)CC(=O)N)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCCCn1nc(nc1C(c1ccc(cc1)C(F)(F)F)O)CC(=O)N
• InChI: InChI=1S/C16H19F3N4O2/c1-2-3-8-23-15(21-13(22-23)9-12(20)24)14(25)10-4-6-11(7-5-10)16(17,18)19/h4-7,14,25H,2-3,8-9H2,1H3,(H2,20,24)
• InChIKey: HDHQJBIGKLVRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-butyl-5-{hydroxy[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: 2-(1-butyl-5-{hydroxy[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazol-3-yl)acetamide
• Synonyms: 2-(1-butyl-5-{hydroxy[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6733606
• LogD (pH = 7.4): 2.6733625
• Log P: 2.6733649
• Molar Refractivity: 97.2743 cm^3
• Polarizability: 31.68208 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8