N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 682703
• Molecular Formular: C16H20ClFN6O
• Molecular Mass: 366.8210032
• Monoisotopic Mass: 366.13711519
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H20ClFN6O/c17-13-2-1-3-14(18)12(13)10-20-16(25)15-11-24(22-21-15)9-8-23-6-4-19-5-7-23/h1-3,11,19H,4-10H2,(H,20,25)
• InChIKey: OGDZKACOWRSCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7123135
• LogD (pH = 7.4): -0.38978654
• Log P: 1.4343326
• Molar Refractivity: 105.3298 cm^3
• Polarizability: 35.465984 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.27
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6