N-{2-[4-(2-chloro-6-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-4-amine

• ChemBase ID: 856791
• Molecular Formular: C16H15ClFN5
• Molecular Mass: 331.7752032
• Monoisotopic Mass: 331.10000141
• SMILES: c1(nnn(c1)CCNc1c(cncc1)C)c1c(Cl)cccc1F
• Canonical SMILES: Cc1cnccc1NCCn1nnc(c1)c1c(F)cccc1Cl
• InChI: InChI=1S/C16H15ClFN5/c1-11-9-19-6-5-14(11)20-7-8-23-10-15(21-22-23)16-12(17)3-2-4-13(16)18/h2-6,9-10H,7-8H2,1H3,(H,19,20)
• InChIKey: PBMGVMJKBMYZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-chloro-6-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-4-amine
• IUPAC Traditional name: N-{2-[4-(2-chloro-6-fluorophenyl)-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-4-amine
• Synonyms: N-{2-[4-(2-chloro-6-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-3-methylpyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3857193
• LogD (pH = 7.4): 2.4382865
• Log P: 3.3703003
• Molar Refractivity: 100.2709 cm^3
• Polarizability: 33.966003 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.39
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5