1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine

• ChemBase ID: 699096
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-2-27-12-14-28(15-13-27)18-22-19-29(17-20-8-4-3-5-9-20)26-25(22)24-16-21-10-6-7-11-23(21)30-24/h3-11,16,19H,2,12-15,17-18H2,1H3
• InChIKey: AKBZTVDYZBMISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}-4-ethylpiperazine
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4803765
• LogD (pH = 7.4): 3.226356
• Log P: 4.3831034
• Molar Refractivity: 132.3982 cm^3
• Polarizability: 49.17355 Å^3
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -4.12
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 6