{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase ID: 442768
• Molecular Formular: C21H24ClN3O2
• Molecular Mass: 385.88716
• Monoisotopic Mass: 385.1557047
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H24ClN3O2/c1-24(12-13-26-2)14-16-15-25(17-8-10-18(27-3)11-9-17)23-21(16)19-6-4-5-7-20(19)22/h4-11,15H,12-14H2,1-3H3
• InChIKey: MWZTXQWNLQUNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6100179
• LogD (pH = 7.4): 3.370709
• Log P: 4.4329348
• Molar Refractivity: 110.0381 cm^3
• Polarizability: 44.19002 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: 3.37
• LOG S: -3.88
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8