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

• ChemBase ID: 660538
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(c2c(nn(c2)CC)C)n(c(=O)[nH]n1)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]nc1c1cn(nc1C)CC
• InChI: InChI=1S/C12H19N5O/c1-4-6-7-17-11(13-14-12(17)18)10-8-16(5-2)15-9(10)3/h8H,4-7H2,1-3H3,(H,14,18)
• InChIKey: WXCOYMXMPGWFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.113016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7576826
• LogD (pH = 7.4): 1.7571493
• Log P: 1.7579293
• Molar Refractivity: 80.8499 cm^3
• Polarizability: 25.909044 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -2.79
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5