2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-6-methylpyridine

• ChemBase ID: 454553
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n12c(nnc1ccc(c2)Cl)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nnc2n1cc(Cl)cc2
• InChI: InChI=1S/C12H9ClN4/c1-8-3-2-4-10(14-8)12-16-15-11-6-5-9(13)7-17(11)12/h2-7H,1H3
• InChIKey: KFYYGAZWLPTINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-6-methylpyridine
• IUPAC Traditional name: 2-{6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-6-methylpyridine
• Synonyms: 6-chloro-3-(6-methyl-2-pyridinyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7273864
• LogD (pH = 7.4): 1.7274598
• Log P: 1.7274607
• Molar Refractivity: 78.1216 cm^3
• Polarizability: 25.424961 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -2.75
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1