N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 693972
• Molecular Formular: C19H14ClFN6
• Molecular Mass: 380.8060632
• Monoisotopic Mass: 380.09525038
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNc1nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H14ClFN6/c20-15-5-1-13(2-6-15)18-14(10-23-26-18)9-22-19-25-17(11-24-27-19)12-3-7-16(21)8-4-12/h1-8,10-11H,9H2,(H,23,26)(H,22,25,27)
• InChIKey: HYKBKDSQPOCGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.710627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0628366
• LogD (pH = 7.4): 4.0630794
• Log P: 4.0630846
• Molar Refractivity: 105.575 cm^3
• Polarizability: 40.445934 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -5.83
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5