[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 683970
• Molecular Formular: C16H19FN6
• Molecular Mass: 314.3606632
• Monoisotopic Mass: 314.16552286
• SMILES: c1(ncnn1CC)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CCn1ncnc1C(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6/c1-3-23-16(19-10-21-23)11(2)18-8-13-9-20-22-15(13)12-4-6-14(17)7-5-12/h4-7,9-11,18H,3,8H2,1-2H3,(H,20,22)
• InChIKey: HIJVNFQMIBWUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91800576
• LogD (pH = 7.4): 2.314311
• Log P: 2.4761086
• Molar Refractivity: 99.2336 cm^3
• Polarizability: 33.89894 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -1.5
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6