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

• ChemBase ID: 752691
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C26H29N3O2/c1-28(16-21-11-13-30-14-12-21)18-23-19-29(17-20-7-3-2-4-8-20)27-26(23)25-15-22-9-5-6-10-24(22)31-25/h2-10,15,19,21H,11-14,16-18H2,1H3
• InChIKey: BXONTWVDJDGKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1952497
• LogD (pH = 7.4): 2.4104557
• Log P: 4.6009626
• Molar Refractivity: 134.893 cm^3
• Polarizability: 50.144207 Å^3
• Polar Surface Area: 43.43 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: 4.68
• LOG S: -4.72
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 7