3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 775957
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: n1(c2nc(c(c3cc4c(OCO4)cc3)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1ccc2c(c1)OCO2)n1cnnc1
• InChI: InChI=1S/C15H12N4O2/c1-10-12(3-5-15(18-10)19-7-16-17-8-19)11-2-4-13-14(6-11)21-9-20-13/h2-8H,9H2,1H3
• InChIKey: JHYJKODINWGEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5295576
• LogD (pH = 7.4): 1.5542486
• Log P: 1.5545727
• Molar Refractivity: 87.8738 cm^3
• Polarizability: 30.131338 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -3.05
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2