[(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 519716
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CN(Cc2cnn(c2)C)C)c(cc1OCC)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-5-22-16-7-14(15(18)8-17(16)23-6-2)12-20(3)10-13-9-19-21(4)11-13/h7-9,11H,5-6,10,12H2,1-4H3
• InChIKey: FPHKLLDLFHAWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: [(2-chloro-4,5-diethoxyphenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: (2-chloro-4,5-diethoxybenzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9791678
• LogD (pH = 7.4): 3.0113099
• Log P: 3.0692937
• Molar Refractivity: 105.3451 cm^3
• Polarizability: 36.12546 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.65
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8