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

• ChemBase ID: 722975
• Molecular Formular: C26H24N4O
• Molecular Mass: 408.49496
• Monoisotopic Mass: 408.19501141
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H24N4O/c1-29(16-21-10-7-13-27-15-21)18-23-19-30(17-20-8-3-2-4-9-20)28-26(23)25-14-22-11-5-6-12-24(22)31-25/h2-15,19H,16-18H2,1H3
• InChIKey: POAFEOCYQYLZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2736084
• LogD (pH = 7.4): 4.03078
• Log P: 4.6859765
• Molar Refractivity: 134.0552 cm^3
• Polarizability: 49.70655 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -4.97
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7