2-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyridine

• ChemBase ID: 688334
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n12c(nnc1c1ncccc1)c(ccc2)Cl
• Canonical SMILES: Clc1cccn2c1nnc2c1ccccn1
• InChI: InChI=1S/C11H7ClN4/c12-8-4-3-7-16-10(8)14-15-11(16)9-5-1-2-6-13-9/h1-7H
• InChIKey: FJIVTAGSPATYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyridine
• IUPAC Traditional name: 2-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyridine
• Synonyms: 8-chloro-3-(2-pyridinyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5960734
• LogD (pH = 7.4): 1.5960903
• Log P: 1.5960906
• Molar Refractivity: 73.5301 cm^3
• Polarizability: 23.691011 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.22
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1