4-[5-(2H-1,3-benzodioxol-5-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 524828
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1(c(nc(n1)CC)c1cc2c(OCO2)cc1)c1c(cncc1)C
• Canonical SMILES: CCc1nn(c(n1)c1ccc2c(c1)OCO2)c1ccncc1C
• InChI: InChI=1S/C17H16N4O2/c1-3-16-19-17(12-4-5-14-15(8-12)23-10-22-14)21(20-16)13-6-7-18-9-11(13)2/h4-9H,3,10H2,1-2H3
• InChIKey: OTRGFNLSNGIMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2H-1,3-benzodioxol-5-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[5-(2H-1,3-benzodioxol-5-yl)-3-ethyl-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 4-[5-(1,3-benzodioxol-5-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4978833
• LogD (pH = 7.4): 3.0526936
• Log P: 3.4901834
• Molar Refractivity: 96.5979 cm^3
• Polarizability: 33.718246 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.95
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3