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

• ChemBase ID: 336246
• Molecular Formular: C17H18FN3OS
• Molecular Mass: 331.4077232
• Monoisotopic Mass: 331.11546143
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3OS/c1-22-15(16-3-2-8-23-16)11-19-9-13-10-20-21-17(13)12-4-6-14(18)7-5-12/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)
• InChIKey: MKEVGKCJVGAWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63580704
• LogD (pH = 7.4): 2.1254914
• Log P: 3.6617024
• Molar Refractivity: 90.1902 cm^3
• Polarizability: 35.554295 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.19
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7