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

• ChemBase ID: 750944
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(no2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1noc(n1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H26N8O/c1-3-15-20-17(27-23-15)13-24-10-6-14(7-11-24)18-22-21-16(26(18)4-2)12-25-9-5-8-19-25/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
• InChIKey: CYKLEXXUPMAEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.26478624
• LogD (pH = 7.4): 0.9629987
• Log P: 1.0617398
• Molar Refractivity: 115.6913 cm^3
• Polarizability: 38.149384 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.08
• LOG S: -1.81
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 7