4-{2-[4-(2,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

• ChemBase ID: 865715
• Molecular Formular: C15H12Cl2N4
• Molecular Mass: 319.18858
• Monoisotopic Mass: 318.04390176
• SMILES: c1(nnn(c1)CCc1ccncc1)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1nnn(c1)CCc1ccncc1)Cl
• InChI: InChI=1S/C15H12Cl2N4/c16-12-1-2-14(17)13(9-12)15-10-21(20-19-15)8-5-11-3-6-18-7-4-11/h1-4,6-7,9-10H,5,8H2
• InChIKey: LVYIUFGWVMYMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(2,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine
• IUPAC Traditional name: 4-{2-[4-(2,5-dichlorophenyl)-1,2,3-triazol-1-yl]ethyl}pyridine
• Synonyms: 4-{2-[4-(2,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8132997
• LogD (pH = 7.4): 4.052383
• Log P: 4.056857
• Molar Refractivity: 94.9029 cm^3
• Polarizability: 33.17523 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -2.82
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4