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

• ChemBase ID: 707945
• Molecular Formular: C25H27F2N5
• Molecular Mass: 435.5121864
• Monoisotopic Mass: 435.22345233
• SMILES: n1(nc(c(c1)CNCc1c(n(nc1C)CC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C25H27F2N5/c1-5-31-18(4)22(17(3)29-31)14-28-13-19-15-32(24-11-10-20(26)12-23(24)27)30-25(19)21-9-7-6-8-16(21)2/h6-12,15,28H,5,13-14H2,1-4H3
• InChIKey: MIRVHLDDMZHPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4860258
• LogD (pH = 7.4): 4.1606116
• Log P: 5.2893867
• Molar Refractivity: 135.9117 cm^3
• Polarizability: 48.15304 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -7.04
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6