3-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpropan-1-ol

• ChemBase ID: 595056
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC(CO)(C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC(CO)(C)C
• InChI: InChI=1S/C22H26ClN3O2/c1-22(2,15-27)14-24-12-16-13-26(17-8-10-18(28-3)11-9-17)25-21(16)19-6-4-5-7-20(19)23/h4-11,13,24,27H,12,14-15H2,1-3H3
• InChIKey: YLYCMLZREGASGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)-2,2-dimethylpropan-1-ol
• Synonyms: 3-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.48
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 4.62

JChem

• Molar Refractivity: 113.6169 cm^3
• Polarizability: 45.960808 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.088725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2952627
• LogD (pH = 7.4): 2.5202956
• Log P: 4.438395