4-(2-ethoxyphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 666038
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C15H17N5O2/c1-2-22-13-7-4-3-6-12(13)20-14(17-18-15(20)21)8-11-19-10-5-9-16-19/h3-7,9-10H,2,8,11H2,1H3,(H,18,21)
• InChIKey: YSVQZHOCOCAKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2-ethoxyphenyl)-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2-ethoxyphenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8601964
• LogD (pH = 7.4): 1.8580031
• Log P: 1.8603604
• Molar Refractivity: 92.1534 cm^3
• Polarizability: 30.73051 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.05
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 6