3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-2-ethoxypyridine

• ChemBase ID: 626836
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c([nH]nc1C1CCCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1[nH]nc(n1)C1CCCC1
• InChI: InChI=1S/C14H18N4O/c1-2-19-14-11(8-5-9-15-14)13-16-12(17-18-13)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3,(H,16,17,18)
• InChIKey: WKJLNMBGXGCIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-2-ethoxypyridine
• IUPAC Traditional name: 3-(5-cyclopentyl-2H-1,2,4-triazol-3-yl)-2-ethoxypyridine
• Synonyms: 3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-2-ethoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.675259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3024502
• LogD (pH = 7.4): 3.281089
• Log P: 3.3028955
• Molar Refractivity: 84.6151 cm^3
• Polarizability: 28.393341 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.71
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4