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

• ChemBase ID: 820185
• Molecular Formular: C15H17ClN6
• Molecular Mass: 316.78868
• Monoisotopic Mass: 316.12032225
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCn1nnc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C15H17ClN6/c1-2-15-17-6-9-21(15)7-3-8-22-11-13(19-20-22)12-4-5-14(16)18-10-12/h4-6,9-11H,2-3,7-8H2,1H3
• InChIKey: YOJIPFBLDNNVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4558809
• LogD (pH = 7.4): 2.2523456
• Log P: 2.4503424
• Molar Refractivity: 97.6653 cm^3
• Polarizability: 33.6274 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.73
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 6