5-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 856332
• Molecular Formular: C12H14N6O
• Molecular Mass: 258.27916
• Monoisotopic Mass: 258.1229091
• SMILES: n12c(nnc1CCCNc1oc(nn1)C)cccc2
• Canonical SMILES: Cc1nnc(o1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C12H14N6O/c1-9-14-17-12(19-9)13-7-4-6-11-16-15-10-5-2-3-8-18(10)11/h2-3,5,8H,4,6-7H2,1H3,(H,13,17)
• InChIKey: PMOHYAIKCOFLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61729735
• LogD (pH = 7.4): -0.61607724
• Log P: -0.61605614
• Molar Refractivity: 74.58 cm^3
• Polarizability: 25.514847 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.25
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5