6-[(E)-2-phenylethenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 526028
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: n1nc2c([nH]1)cc(/C=C/c1ccccc1)cn2
• Canonical SMILES: c1ccc(cc1)/C=C/c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C13H10N4/c1-2-4-10(5-3-1)6-7-11-8-12-13(14-9-11)16-17-15-12/h1-9H,(H,14,15,16,17)/b7-6+
• InChIKey: XNPOTOYDIVCVMI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(E)-2-phenylethenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 6-[(E)-2-phenylethenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 6-[(E)-2-phenylvinyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1841817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7397797
• LogD (pH = 7.4): 2.3433568
• Log P: 2.7484553
• Molar Refractivity: 68.9288 cm^3
• Polarizability: 25.418896 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.03
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2