[2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 417166
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C)CC
• InChI: InChI=1S/C20H30N4O2/c1-5-24(6-2)10-9-22(3)14-17-15-23(4)21-20(17)16-7-8-18-19(13-16)26-12-11-25-18/h7-8,13,15H,5-6,9-12,14H2,1-4H3
• InChIKey: KKGBFILEMKMMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})methylamine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N',N'-diethyl-N-methyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.98915875
• LogD (pH = 7.4): 0.3304338
• Log P: 2.6209712
• Molar Refractivity: 116.742 cm^3
• Polarizability: 41.951664 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: 2.75
• LOG S: -3.15
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 8