2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 467798
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N5O3/c1-3-20-11-8(5-4-6-13-11)10(18)14-7(2)9-15-12(19)17-16-9/h4-7H,3H2,1-2H3,(H,14,18)(H2,15,16,17,19)
• InChIKey: DQEYPCGANIOGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-ethoxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33313224
• LogD (pH = 7.4): 0.29408622
• Log P: 0.3337188
• Molar Refractivity: 70.5019 cm^3
• Polarizability: 26.458208 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -2.33
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 5