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

• ChemBase ID: 705315
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N6O2/c1-17-19(14-26(2)25-17)12-23-22(29)20-16-30-21(24-20)15-28-10-8-27(9-11-28)13-18-6-4-3-5-7-18/h3-7,14,16H,8-13,15H2,1-2H3,(H,23,29)
• InChIKey: QLQJWWJGCLZKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.120655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87999934
• LogD (pH = 7.4): 0.8081093
• Log P: 1.2451632
• Molar Refractivity: 127.0104 cm^3
• Polarizability: 43.88113 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.97
• LOG S: -2.94
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7