N-ethyl-4-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine

• ChemBase ID: 707723
• Molecular Formular: C15H20F3N5OS
• Molecular Mass: 375.4124096
• Monoisotopic Mass: 375.13406595
• SMILES: c1(c2c(nc(s2)NCC)C)nc(nn1CC(F)(F)F)C1CCOCC1
• Canonical SMILES: CCNc1nc(c(s1)c1nc(nn1CC(F)(F)F)C1CCOCC1)C
• InChI: InChI=1S/C15H20F3N5OS/c1-3-19-14-20-9(2)11(25-14)13-21-12(10-4-6-24-7-5-10)22-23(13)8-15(16,17)18/h10H,3-8H2,1-2H3,(H,19,20)
• InChIKey: JOVKJOWGGSYXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-5-[3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-5-[5-(oxan-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-amine
• Synonyms: N-ethyl-4-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7686188
• LogD (pH = 7.4): 2.7692022
• Log P: 2.7692096
• Molar Refractivity: 112.062 cm^3
• Polarizability: 33.01852 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.2
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6