2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}pyridine

• ChemBase ID: 785067
• Molecular Formular: C16H11ClN4
• Molecular Mass: 294.73834
• Monoisotopic Mass: 294.06722405
• SMILES: n12c(nnc1c1ncccc1)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1c1ccccn1
• InChI: InChI=1S/C16H11ClN4/c1-10-8-15-19-20-16(13-4-2-3-7-18-13)21(15)14-9-11(17)5-6-12(10)14/h2-9H,1H3
• InChIKey: JAGRNPDZTMFXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}pyridine
• IUPAC Traditional name: 2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}pyridine
• Synonyms: 8-chloro-5-methyl-1-(2-pyridinyl)[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -5.41
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.1283607
• LogD (pH = 7.4): 3.1283896
• Log P: 3.1283898
• Molar Refractivity: 94.899 cm^3
• Polarizability: 32.928146 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3