2-[5-(1-ethoxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-4-methylpyridine

• ChemBase ID: 862260
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1(c(nc(n1)c1ccncc1)C(OCC)C)c1nccc(c1)C
• Canonical SMILES: CCOC(c1nc(nn1c1nccc(c1)C)c1ccncc1)C
• InChI: InChI=1S/C17H19N5O/c1-4-23-13(3)17-20-16(14-6-8-18-9-7-14)21-22(17)15-11-12(2)5-10-19-15/h5-11,13H,4H2,1-3H3
• InChIKey: YPVAYBKLYBHIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1902287
• LogD (pH = 7.4): 3.1914175
• Log P: 3.1914327
• Molar Refractivity: 100.1824 cm^3
• Polarizability: 34.15289 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -3.55
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 5