{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine

• ChemBase ID: 575919
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC(O)COCC)c1c(Cl)cccc1
• Canonical SMILES: CCOCC(CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC)O
• InChI: InChI=1S/C22H26ClN3O3/c1-3-29-15-18(27)13-24-12-16-14-26(17-8-10-19(28-2)11-9-17)25-22(16)20-6-4-5-7-21(20)23/h4-11,14,18,24,27H,3,12-13,15H2,1-2H3
• InChIKey: SRQMMUGAEAQKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine
• Synonyms: 1-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-3-ethoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72598124
• LogD (pH = 7.4): 2.1776948
• Log P: 3.7763598
• Molar Refractivity: 115.4545 cm^3
• Polarizability: 46.63496 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.82
• LOG S: -4.64
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 7