4-(3-benzyl-1H-pyrazol-5-yl)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase ID: 696590
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(oc(nn1)CC)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-2-18-22-23-19(25-18)24-10-8-15(9-11-24)17-13-16(20-21-17)12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,20,21)
• InChIKey: LTYICMCNZOESGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidine
• Synonyms: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9525137
• LogD (pH = 7.4): 2.9536955
• Log P: 2.9537106
• Molar Refractivity: 99.694 cm^3
• Polarizability: 36.338135 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -5.14
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5