3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 819968
• Molecular Formular: C17H17F3N4O2
• Molecular Mass: 366.3376896
• Monoisotopic Mass: 366.13036046
• SMILES: n1(c(nc(n1)Cc1cc(c(cc1)OC)OC)c1[nH]ccc1)CC(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1ccc[nH]1)CC(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-25-13-6-5-11(8-14(13)26-2)9-15-22-16(12-4-3-7-21-12)24(23-15)10-17(18,19)20/h3-8,21H,9-10H2,1-2H3
• InChIKey: KYJLIUFFCUPEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)methyl]-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-(3,4-dimethoxybenzyl)-5-(1H-pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4971657
• LogD (pH = 7.4): 3.497187
• Log P: 3.4971874
• Molar Refractivity: 111.5962 cm^3
• Polarizability: 33.501022 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.27
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7