{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(propan-2-yloxy)ethyl]amine

• ChemBase ID: 488777
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCOC(C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCOC(C)C
• InChI: InChI=1S/C22H26ClN3O2/c1-16(2)28-13-12-24-14-17-15-26(18-8-10-19(27-3)11-9-18)25-22(17)20-6-4-5-7-21(20)23/h4-11,15-16,24H,12-14H2,1-3H3
• InChIKey: YJKOBXLQLGLUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(propan-2-yloxy)ethyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(2-isopropoxyethyl)amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-isopropoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8006011
• LogD (pH = 7.4): 3.2947478
• Log P: 4.82327
• Molar Refractivity: 113.9108 cm^3
• Polarizability: 46.035336 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.95
• LOG S: -4.96
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7