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

• ChemBase ID: 564508
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCCCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCCc1ccccn1
• InChI: InChI=1S/C19H21FN4/c20-17-9-7-15(8-10-17)19-16(14-23-24-19)13-21-11-3-1-5-18-6-2-4-12-22-18/h2,4,6-10,12,14,21H,1,3,5,11,13H2,(H,23,24)
• InChIKey: RIVFHVLHVFSPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5036125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.032896943
• LogD (pH = 7.4): 1.2313393
• Log P: 3.5700715
• Molar Refractivity: 93.9629 cm^3
• Polarizability: 37.09601 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -1.91
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8