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

• ChemBase ID: 399513
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(c2c(CN3CC(N(CC3)C)c3ccccc3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H24N4O/c1-26-11-12-27(16-20(26)17-7-3-2-4-8-17)15-19-14-24-25-23(19)22-13-18-9-5-6-10-21(18)28-22/h2-10,13-14,20H,11-12,15-16H2,1H3,(H,24,25)
• InChIKey: CZUYVTFRARGVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9698887
• LogD (pH = 7.4): 2.6900182
• Log P: 3.9623866
• Molar Refractivity: 112.1038 cm^3
• Polarizability: 45.56285 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -3.47
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4