{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase ID: 440863
• Molecular Formular: C24H25F2N5
• Molecular Mass: 421.4856064
• Monoisotopic Mass: 421.20780227
• SMILES: n1(nc(c(c1)CNCCc1c([nH]nc1C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H25F2N5/c1-15-6-4-5-7-20(15)24-18(13-27-11-10-21-16(2)28-29-17(21)3)14-31(30-24)23-9-8-19(25)12-22(23)26/h4-9,12,14,27H,10-11,13H2,1-3H3,(H,28,29)
• InChIKey: LTQWREFEBVPLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• Synonyms: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9171398
• LogD (pH = 7.4): 2.981519
• Log P: 5.0975637
• Molar Refractivity: 120.7021 cm^3
• Polarizability: 46.316277 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.52
• LOG S: -6.71
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7