5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 404263
• Molecular Formular: C19H17F3N4O3
• Molecular Mass: 406.3584896
• Monoisotopic Mass: 406.12527508
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H17F3N4O3/c1-27-13-7-8-14(17(9-13)28-2)15-11-24-26-18(25-15)23-10-12-5-3-4-6-16(12)29-19(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,25,26)
• InChIKey: WLMYTMWAOFFWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-[2-(trifluoromethoxy)benzyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7039175
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0947976
• LogD (pH = 7.4): 4.094845
• Log P: 4.0948477
• Molar Refractivity: 98.0989 cm^3
• Polarizability: 37.975536 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.99
• LOG S: -5.35
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5