{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine

• ChemBase ID: 400614
• Molecular Formular: C27H26N4O
• Molecular Mass: 422.52154
• Monoisotopic Mass: 422.21066147
• SMILES: c1(c2oc3c(c2)cccc3)c(cn(n1)Cc1ccccc1)CNCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNCc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H26N4O/c1-2-20-12-13-24(29-15-20)17-28-16-23-19-31(18-21-8-4-3-5-9-21)30-27(23)26-14-22-10-6-7-11-25(22)32-26/h3-15,19,28H,2,16-18H2,1H3
• InChIKey: HLTLHVFKJOXTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine
• Synonyms: 1-[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]-N-[(5-ethyl-2-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0954692
• LogD (pH = 7.4): 4.8032265
• Log P: 5.3423905
• Molar Refractivity: 137.8805 cm^3
• Polarizability: 51.472683 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.65
• LOG S: -7.06
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 7