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

• ChemBase ID: 529116
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CC
• InChI: InChI=1S/C26H32N4O2/c1-3-29(4-2)23-12-13-28(18-23)16-22-17-30(15-20-8-6-5-7-9-20)27-26(22)21-10-11-24-25(14-21)32-19-31-24/h5-11,14,17,23H,3-4,12-13,15-16,18-19H2,1-2H3
• InChIKey: MXDLGZVZHNIDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.713966
• LogD (pH = 7.4): 1.8010277
• Log P: 4.403747
• Molar Refractivity: 138.7307 cm^3
• Polarizability: 50.835598 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.64
• LOG S: -3.0
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5