{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(ethyl)methylamine

• ChemBase ID: 687580
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CC)C
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-3-23(2)13-18-14-24(12-16-7-5-4-6-8-16)22-21(18)17-9-10-19-20(11-17)26-15-25-19/h4-11,14H,3,12-13,15H2,1-2H3
• InChIKey: IFDMLGLBZRSYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(ethyl)methylamine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(ethyl)methylamine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8654595
• LogD (pH = 7.4): 2.4457195
• Log P: 4.080093
• Molar Refractivity: 113.3964 cm^3
• Polarizability: 40.822315 Å^3
• Polar Surface Area: 39.52 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: 3.84
• LOG S: -4.02
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6