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

• ChemBase ID: 636484
• Molecular Formular: C13H12ClN5O
• Molecular Mass: 289.72028
• Monoisotopic Mass: 289.07303771
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C13H12ClN5O/c14-10-3-1-4-11(9-10)19-12(16-17-13(19)20)5-8-18-7-2-6-15-18/h1-4,6-7,9H,5,8H2,(H,17,20)
• InChIKey: XEJPRSRHABPFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2651048
• LogD (pH = 7.4): 2.2629473
• Log P: 2.2652683
• Molar Refractivity: 85.7464 cm^3
• Polarizability: 28.267342 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: 2.22
• LOG S: -3.21
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4