2-[5-(butoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase ID: 399863
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: n1(c(nc(n1)C)COCCCC)c1nc(ccc1)C
• Canonical SMILES: CCCCOCc1nc(nn1c1cccc(n1)C)C
• InChI: InChI=1S/C14H20N4O/c1-4-5-9-19-10-14-16-12(3)17-18(14)13-8-6-7-11(2)15-13/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: DATVFFSHTYHWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(butoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[5-(butoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-6-methylpyridine
• Synonyms: 2-[5-(butoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6715739
• LogD (pH = 7.4): 2.6717315
• Log P: 2.6717336
• Molar Refractivity: 75.734 cm^3
• Polarizability: 28.38026 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.01
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6