4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase ID: 718465
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1(nc(c(c1C)CC)C)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O/c1-5-15-12(2)19-22(13(15)3)11-17-18-16(20-23-17)10-14-6-8-21(4)9-7-14/h14H,5-11H2,1-4H3
• InChIKey: BJBXAZRZQHKGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC Traditional name: 4-({5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• Synonyms: 4-({5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74168944
• LogD (pH = 7.4): 0.9679867
• Log P: 2.4335828
• Molar Refractivity: 103.8263 cm^3
• Polarizability: 34.34546 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -2.76
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5