2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 386425
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C21H26N6O2/c28-21(22-8-10-27-9-4-7-23-27)19-17-29-20(24-19)16-26-13-11-25(12-14-26)15-18-5-2-1-3-6-18/h1-7,9,17H,8,10-16H2,(H,22,28)
• InChIKey: GFPFMJSHHPAJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.225323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93356746
• LogD (pH = 7.4): 0.7539816
• Log P: 1.1910408
• Molar Refractivity: 121.8953 cm^3
• Polarizability: 42.20442 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.03
• LOG S: -2.4
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 8