4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

• ChemBase ID: 768470
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2nnc(o2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nnc(o1)C)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-25-15(11-24-8-4-7-18-24)20-22-17(25)14-5-9-23(10-6-14)12-16-21-19-13(2)26-16/h4,7-8,14H,3,5-6,9-12H2,1-2H3
• InChIKey: DKTRCFVKQMGSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.191747
• LogD (pH = 7.4): -0.9046183
• Log P: -0.78785765
• Molar Refractivity: 111.1902 cm^3
• Polarizability: 36.317364 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.55
• LOG S: -1.26
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6