5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-ethyl-1H-imidazole

• ChemBase ID: 738790
• Molecular Formular: C11H10ClN5
• Molecular Mass: 247.6836
• Monoisotopic Mass: 247.06247303
• SMILES: c1(n2c(nn1)c(ccc2)Cl)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1nnc2n1cccc2Cl
• InChI: InChI=1S/C11H10ClN5/c1-2-16-7-13-6-9(16)11-15-14-10-8(12)4-3-5-17(10)11/h3-7H,2H2,1H3
• InChIKey: ATVNHRUXEJVLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-ethyl-1H-imidazole
• IUPAC Traditional name: 5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-ethylimidazole
• Synonyms: 8-chloro-3-(1-ethyl-1H-imidazol-5-yl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6133806
• LogD (pH = 7.4): 0.80605626
• Log P: 0.8099278
• Molar Refractivity: 78.5366 cm^3
• Polarizability: 25.013073 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.21
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2