3-(2-phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 600236
• Molecular Formular: C19H18F3N3O
• Molecular Mass: 361.3609296
• Monoisotopic Mass: 361.14019687
• SMILES: c1(C(C(F)(F)F)(c2ccccc2)OC)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: COC(C(F)(F)F)(c1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18F3N3O/c1-26-18(19(20,21)22,15-10-6-3-7-11-15)17-23-16(24-25-17)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,23,24,25)
• InChIKey: QAEIEZFDIISTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.987882
• LogD (pH = 7.4): 4.9526896
• Log P: 4.988361
• Molar Refractivity: 93.7346 cm^3
• Polarizability: 34.368412 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -5.44
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6