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

• ChemBase ID: 473007
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-26-11-13-27(14-12-26)17-21-18-28(16-19-7-3-2-4-8-19)25-24(21)23-15-20-9-5-6-10-22(20)29-23/h2-10,15,18H,11-14,16-17H2,1H3
• InChIKey: VKLPEKAHXHZFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2894372
• LogD (pH = 7.4): 3.060476
• Log P: 4.0262957
• Molar Refractivity: 127.6496 cm^3
• Polarizability: 47.32652 Å^3
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -3.41
• Polar Surface Area: 37.44 Å^2
• Rotatable Bonds: 5