N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase ID: 673056
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H24N6O2/c24-16(15-21-20-14-8-2-1-5-11-23(14)15)18-10-9-13-19-17(25-22-13)12-6-3-4-7-12/h12H,1-11H2,(H,18,24)
• InChIKey: UFCWIDKXSUDQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• Synonyms: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5794075
• LogD (pH = 7.4): 1.5794768
• Log P: 1.5794793
• Molar Refractivity: 94.5967 cm^3
• Polarizability: 34.307404 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -2.94
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5