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

• ChemBase ID: 581621
• Molecular Formular: C20H18ClFN6S
• Molecular Mass: 428.9135232
• Monoisotopic Mass: 428.09862151
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCSc1ncn[nH]1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCSc1[nH]ncn1
• InChI: InChI=1S/C20H18ClFN6S/c21-18-4-2-1-3-17(18)19-14(11-23-9-10-29-20-24-13-25-26-20)12-28(27-19)16-7-5-15(22)6-8-16/h1-8,12-13,23H,9-11H2,(H,24,25,26)
• InChIKey: OKEKBYQBBDHMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.221343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9402348
• LogD (pH = 7.4): 3.1728158
• Log P: 3.3191855
• Molar Refractivity: 116.839 cm^3
• Polarizability: 45.516403 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.79
• LOG S: -5.88
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8