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

• ChemBase ID: 424970
• Molecular Formular: C24H22ClFN4
• Molecular Mass: 420.9096832
• Monoisotopic Mass: 420.15170262
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC(c1ccncc1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCC(c1ccncc1)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C24H22ClFN4/c1-2-23(17-11-13-27-14-12-17)28-15-18-16-30(20-9-7-19(26)8-10-20)29-24(18)21-5-3-4-6-22(21)25/h3-14,16,23,28H,2,15H2,1H3
• InChIKey: DLYQZGIGSLUHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8419697
• LogD (pH = 7.4): 4.3661957
• Log P: 5.8431334
• Molar Refractivity: 118.8516 cm^3
• Polarizability: 47.48031 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -6.39