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

• ChemBase ID: 578520
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCc1c(C)cccc1)c1ccccc1
• Canonical SMILES: Cc1ccccc1CNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H23N3O2/c1-18-7-5-6-8-20(18)14-26-15-21-16-28(22-9-3-2-4-10-22)27-25(21)19-11-12-23-24(13-19)30-17-29-23/h2-13,16,26H,14-15,17H2,1H3
• InChIKey: MEEXNKHHSVGVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4556234
• LogD (pH = 7.4): 3.8977845
• Log P: 5.5116167
• Molar Refractivity: 117.8526 cm^3
• Polarizability: 47.466232 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -5.29
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6