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

• ChemBase ID: 492718
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1cc2c(o1)cccc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H26N6O/c1-2-7-21(8-3-1)18-33-20-23(26(30-33)25-17-22-9-4-5-10-24(22)34-25)19-31-13-15-32(16-14-31)27-28-11-6-12-29-27/h1-12,17,20H,13-16,18-19H2
• InChIKey: DIVHGVCNVHBGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8200574
• LogD (pH = 7.4): 4.393137
• Log P: 4.6726913
• Molar Refractivity: 144.7584 cm^3
• Polarizability: 52.84346 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.05
• LOG S: -6.01
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6