5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 536650
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: n12c(nnc1CCCC2)CNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C11H16N6O/c1-2-10-15-16-11(18-10)12-7-9-14-13-8-5-3-4-6-17(8)9/h2-7H2,1H3,(H,12,16)
• InChIKey: FJKXPOOHKSEKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.033895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32816064
• LogD (pH = 7.4): -0.33713397
• Log P: -0.32765543
• Molar Refractivity: 69.6626 cm^3
• Polarizability: 24.121021 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -1.73
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4