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

• ChemBase ID: 543174
• Molecular Formular: C17H14F4N4
• Molecular Mass: 350.3134728
• Monoisotopic Mass: 350.11545935
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H14F4N4/c18-14-5-3-11(4-6-14)15-13(10-24-25-15)9-23-16(17(19,20)21)12-2-1-7-22-8-12/h1-8,10,16,23H,9H2,(H,24,25)
• InChIKey: OGVAQWCBYGJNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5170758
• LogD (pH = 7.4): 3.5330138
• Log P: 3.5332203
• Molar Refractivity: 85.55 cm^3
• Polarizability: 32.671852 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -1.43
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5