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

• ChemBase ID: 341013
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: c1(n(c(=O)[nH]n1)CC)C(n1nccc1)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C9H13N5O/c1-3-13-8(11-12-9(13)15)7(2)14-6-4-5-10-14/h4-7H,3H2,1-2H3,(H,12,15)
• InChIKey: KOSQSWHMVSLUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.712012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6916918
• LogD (pH = 7.4): 0.6898704
• Log P: 0.69182473
• Molar Refractivity: 65.7071 cm^3
• Polarizability: 20.579111 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.14
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3