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

• ChemBase ID: 432437
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)Cc1ccccc1
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-2-18-10-12(8-15-18)13-16-17-14(20)19(13)9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,17,20)
• InChIKey: VDCOXBJEDMFTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.103979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0270998
• LogD (pH = 7.4): 2.0263398
• Log P: 2.0271332
• Molar Refractivity: 86.9974 cm^3
• Polarizability: 28.196726 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.12
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4