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

• ChemBase ID: 697807
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CCN(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C23H28N4O2/c1-25(2)11-12-26(3)15-20-16-27(14-18-7-5-4-6-8-18)24-23(20)19-9-10-21-22(13-19)29-17-28-21/h4-10,13,16H,11-12,14-15,17H2,1-3H3
• InChIKey: AZJSBQLILAVXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28047514
• LogD (pH = 7.4): 1.878446
• Log P: 3.7419295
• Molar Refractivity: 126.6669 cm^3
• Polarizability: 46.0358 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: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -4.25
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8