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

• ChemBase ID: 566043
• Molecular Formular: C16H19FN6
• Molecular Mass: 314.3606632
• Monoisotopic Mass: 314.16552286
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6/c1-3-23-11-19-20-15(23)10-22(2)9-13-8-18-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,21)
• InChIKey: IMNROKFQDWQRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8034725
• LogD (pH = 7.4): 1.6582249
• Log P: 1.693806
• Molar Refractivity: 90.0246 cm^3
• Polarizability: 33.907955 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -1.33
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6