2-{3-[(3,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethan-1-ol

• ChemBase ID: 477390
• Molecular Formular: C15H18F3N3O3
• Molecular Mass: 345.3169296
• Monoisotopic Mass: 345.13002611
• SMILES: n1(nc(nc1CCO)Cc1cc(c(cc1)OC)OC)CC(F)(F)F
• Canonical SMILES: OCCc1nc(nn1CC(F)(F)F)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H18F3N3O3/c1-23-11-4-3-10(7-12(11)24-2)8-13-19-14(5-6-22)21(20-13)9-15(16,17)18/h3-4,7,22H,5-6,8-9H2,1-2H3
• InChIKey: RGSKYCASXSYVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3,4-dimethoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}ethanol
• Synonyms: 2-[3-(3,4-dimethoxybenzyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.83
• LOG S: -3.28
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.142433
• LogD (pH = 7.4): 2.1426475
• Log P: 2.1426501
• Molar Refractivity: 92.7006 cm^3
• Polarizability: 29.919424 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.641135
• H Acceptors: 5
• H Donor: 1