4-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase ID: 699673
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CCC(O)(C)C
• InChI: InChI=1S/C23H28FN3O/c1-17-5-11-21(12-6-17)27-16-19(15-26(4)14-13-23(2,3)28)22(25-27)18-7-9-20(24)10-8-18/h5-12,16,28H,13-15H2,1-4H3
• InChIKey: QKXNEQXTDFJGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)-2-methylbutan-2-ol
• Synonyms: 4-[{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6525971
• LogD (pH = 7.4): 3.3183413
• Log P: 4.7566695
• Molar Refractivity: 113.1989 cm^3
• Polarizability: 44.83531 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -4.66
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7