{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 863141
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCc1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-2-7-21(8-3-1)28-16-19(15-25-13-11-20-6-4-5-12-26-20)24(27-28)18-9-10-22-23(14-18)30-17-29-22/h1-10,12,14,16,25H,11,13,15,17H2
• InChIKey: JDBVZZSOMPJOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(2-pyridinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9322879
• LogD (pH = 7.4): 2.1219661
• Log P: 4.0990076
• Molar Refractivity: 114.8317 cm^3
• Polarizability: 46.534115 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -5.11
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7