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

• ChemBase ID: 357317
• Molecular Formular: C21H19ClFN5
• Molecular Mass: 395.8604632
• Monoisotopic Mass: 395.13130153
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1c[nH]nc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cn[nH]c1
• InChI: InChI=1S/C21H19ClFN5/c22-20-4-2-1-3-19(20)21-16(13-24-10-9-15-11-25-26-12-15)14-28(27-21)18-7-5-17(23)6-8-18/h1-8,11-12,14,24H,9-10,13H2,(H,25,26)
• InChIKey: DPZJQDSJOZMKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.536528
• LogD (pH = 7.4): 2.6041024
• Log P: 4.714554
• Molar Refractivity: 110.5081 cm^3
• Polarizability: 43.252354 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: 4.15
• LOG S: -5.47
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7