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

• ChemBase ID: 543488
• Molecular Formular: C22H21ClFN5
• Molecular Mass: 409.8870432
• Monoisotopic Mass: 409.1469516
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)CCc1cn[nH]c1
• InChI: InChI=1S/C22H21ClFN5/c1-28(11-10-16-12-25-26-13-16)14-17-15-29(19-8-6-18(24)7-9-19)27-22(17)20-4-2-3-5-21(20)23/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26)
• InChIKey: VMFBSHNTXLTKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8742934
• LogD (pH = 7.4): 3.4457977
• Log P: 5.097602
• Molar Refractivity: 115.8028 cm^3
• Polarizability: 45.095543 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -5.61
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7