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

• ChemBase ID: 752578
• Molecular Formular: C22H24ClFN4
• Molecular Mass: 398.9041632
• Monoisotopic Mass: 398.16735269
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CC(CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C22H24ClFN4/c1-26(2)19-11-12-27(15-19)13-16-14-28(18-9-7-17(24)8-10-18)25-22(16)20-5-3-4-6-21(20)23/h3-10,14,19H,11-13,15H2,1-2H3
• InChIKey: CUUQKTPVESVAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3004131
• LogD (pH = 7.4): 2.6612544
• Log P: 4.74713
• Molar Refractivity: 113.3335 cm^3
• Polarizability: 45.105976 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.34
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5