{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine

• ChemBase ID: 753655
• Molecular Formular: C23H23F2N5
• Molecular Mass: 407.4590264
• Monoisotopic Mass: 407.1921522
• SMILES: n1(nc(c(c1)CNCCc1nc(c[nH]1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C23H23F2N5/c1-15-5-3-4-6-19(15)23-17(13-26-10-9-22-27-12-16(2)28-22)14-30(29-23)21-8-7-18(24)11-20(21)25/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,27,28)
• InChIKey: ZDRUDVZPMYRUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34392166
• LogD (pH = 7.4): 2.489967
• Log P: 4.4968667
• Molar Refractivity: 114.0912 cm^3
• Polarizability: 44.56405 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.08
• LOG S: -6.4
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7