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

• ChemBase ID: 336078
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(2)12-17-13-23(11-15-6-4-3-5-7-15)21-20(17)16-8-9-18-19(10-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: WOZYIGIIXUMSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66547406
• LogD (pH = 7.4): 2.356138
• Log P: 3.723285
• Molar Refractivity: 108.6478 cm^3
• Polarizability: 38.976482 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -2.61
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4