4-(4-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 860912
• Molecular Formular: C17H14ClN3O
• Molecular Mass: 311.76556
• Monoisotopic Mass: 311.08253976
• SMILES: n12c(nnc1c1ccc(C#CC(O)(C)C)cc1)c(ccc2)Cl
• Canonical SMILES: Clc1cccn2c1nnc2c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C17H14ClN3O/c1-17(2,22)10-9-12-5-7-13(8-6-12)15-19-20-16-14(18)4-3-11-21(15)16/h3-8,11,22H,1-2H3
• InChIKey: DLXUPIJONSIHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(4-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-[4-(8-chloro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.831479
• LogD (pH = 7.4): 2.8315575
• Log P: 2.8315587
• Molar Refractivity: 97.5638 cm^3
• Polarizability: 33.29026 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.43
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 3