3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

• ChemBase ID: 681085
• Molecular Formular: C19H18F3N3O
• Molecular Mass: 361.3609296
• Monoisotopic Mass: 361.14019687
• SMILES: n1c([nH]nc1CCc1ccccc1)COC(C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(C(c1ccccc1)OCc1[nH]nc(n1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C19H18F3N3O/c20-19(21,22)18(15-9-5-2-6-10-15)26-13-17-23-16(24-25-17)12-11-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,23,24,25)
• InChIKey: YOJRODJONPFEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.710269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.085502
• LogD (pH = 7.4): 4.9210243
• Log P: 5.088121
• Molar Refractivity: 93.4938 cm^3
• Polarizability: 34.371025 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -5.39
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7