2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine

• ChemBase ID: 344540
• Molecular Formular: C13H10F3N5
• Molecular Mass: 293.2472096
• Monoisotopic Mass: 293.08883001
• SMILES: c12n(c(nn2)c2cnc(nc2)CC)cccc1C(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-2-10-17-6-8(7-18-10)11-19-20-12-9(13(14,15)16)4-3-5-21(11)12/h3-7H,2H2,1H3
• InChIKey: AONGJZNVSWDABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine
• IUPAC Traditional name: 2-ethyl-5-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrimidine
• Synonyms: 3-(2-ethyl-5-pyrimidinyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Log P: 2.019968
• Molar Refractivity: 83.1435 cm^3
• Polarizability: 25.636982 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.019913
• LogD (pH = 7.4): 2.0199673

供应商提供(Chembridge)

• Log P: 1.63
• LOG S: -2.73
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0