1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

• ChemBase ID: 821483
• Molecular Formular: C15H19ClFN5O
• Molecular Mass: 339.7956632
• Monoisotopic Mass: 339.12621615
• SMILES: c1(nnn(c1)CCN1CCNCC1)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H19ClFN5O/c1-23-15-12(16)8-11(9-13(15)17)14-10-22(20-19-14)7-6-21-4-2-18-3-5-21/h8-10,18H,2-7H2,1H3
• InChIKey: UVPJBPBBCWLCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine
• IUPAC Traditional name: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl}piperazine
• Synonyms: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.085815
• LogD (pH = 7.4): 0.2550801
• Log P: 2.1250973
• Molar Refractivity: 98.3415 cm^3
• Polarizability: 34.594807 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -1.64
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5