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

• ChemBase ID: 502902
• Molecular Formular: C16H19FN6
• Molecular Mass: 314.3606632
• Monoisotopic Mass: 314.16552286
• SMILES: n1(c(nnc1)CCNCc1c(n[nH]c1)c1ccc(cc1)F)CC
• Canonical SMILES: CCn1cnnc1CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN6/c1-2-23-11-20-21-15(23)7-8-18-9-13-10-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,10-11,18H,2,7-9H2,1H3,(H,19,22)
• InChIKey: BVJOYVHLDNGPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5890416
• LogD (pH = 7.4): -0.33966798
• Log P: 1.5477709
• Molar Refractivity: 89.4293 cm^3
• Polarizability: 33.832092 Å^3
• Polar Surface Area: 71.42 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: 0.62
• LOG S: -1.01
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7