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

• ChemBase ID: 744458
• Molecular Formular: C14H16FN3
• Molecular Mass: 245.2953432
• Monoisotopic Mass: 245.13282575
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3/c1-10(2)7-16-8-12-9-17-18-14(12)11-3-5-13(15)6-4-11/h3-6,9,16H,1,7-8H2,2H3,(H,17,18)
• InChIKey: QKGFGCBCQUYAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09355966
• LogD (pH = 7.4): 1.3038644
• Log P: 2.9861674
• Molar Refractivity: 71.4187 cm^3
• Polarizability: 28.234812 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -2.35
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5