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

• ChemBase ID: 502562
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C23H30N6O2/c1-19(8-11-29-10-5-9-24-29)25-23(30)21-18-31-22(26-21)17-28-14-12-27(13-15-28)16-20-6-3-2-4-7-20/h2-7,9-10,18-19H,8,11-17H2,1H3,(H,25,30)
• InChIKey: GBKBIYYIOLWTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.367916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4570232
• LogD (pH = 7.4): 1.2305264
• Log P: 1.6675755
• Molar Refractivity: 131.1795 cm^3
• Polarizability: 45.883133 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.59
• LOG S: -2.97
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 9