3-(2,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 865200
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(n2c(nn1)cccc2)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1nnc2n1cccc2)OC
• InChI: InChI=1S/C15H15N3O3/c1-19-11-9-13(21-3)12(20-2)8-10(11)15-17-16-14-6-4-5-7-18(14)15/h4-9H,1-3H3
• InChIKey: SPRKUQDBIVAKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 3-(2,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 3-(2,4,5-trimethoxyphenyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3507318
• LogD (pH = 7.4): 1.3508527
• Log P: 1.3508542
• Molar Refractivity: 90.6438 cm^3
• Polarizability: 30.230358 Å^3
• Polar Surface Area: 57.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.34
• LOG S: -2.96
• Polar Surface Area: 57.88 Å^2
• Rotatable Bonds: 1