2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine

• ChemBase ID: 501211
• Molecular Formular: C14H12F3N5
• Molecular Mass: 307.2737896
• Monoisotopic Mass: 307.10448007
• SMILES: c1(n2cc(C(F)(F)F)ccc2nn1)c1nc(c(nc1C)C)C
• Canonical SMILES: Cc1nc(C)c(nc1c1nnc2n1cc(cc2)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3N5/c1-7-8(2)19-12(9(3)18-7)13-21-20-11-5-4-10(6-22(11)13)14(15,16)17/h4-6H,1-3H3
• InChIKey: GLTFBODJKDYXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine
• IUPAC Traditional name: 2,3,5-trimethyl-6-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrazine
• Synonyms: 6-(trifluoromethyl)-3-(3,5,6-trimethyl-2-pyrazinyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0462816
• LogD (pH = 7.4): 1.0463319
• Log P: 1.0463325
• Molar Refractivity: 86.3166 cm^3
• Polarizability: 27.306742 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.11
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2