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

• ChemBase ID: 541575
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(CC)C
• Canonical SMILES: CCN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O/c1-3-24(2)15-19-16-25(14-17-9-5-4-6-10-17)23-22(19)21-13-18-11-7-8-12-20(18)26-21/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: WKMVETIQZLPUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3432822
• LogD (pH = 7.4): 2.9441814
• Log P: 4.535984
• Molar Refractivity: 116.3481 cm^3
• Polarizability: 42.86372 Å^3
• Polar Surface Area: 34.2 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: 4.96
• LOG S: -4.66
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5