4-(1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 714061
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cn1c(C)c(c(=O)n1c1ccccc1)c1ncc[nH]1
• InChI: InChI=1S/C14H14N4O/c1-10-12(13-15-8-9-16-13)14(19)18(17(10)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)
• InChIKey: RVHJIRJFSYZJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-(1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1426905
• LogD (pH = 7.4): 1.1367749
• Log P: 1.1461345
• Molar Refractivity: 73.3009 cm^3
• Polarizability: 27.37423 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: -0.24
• LOG S: -2.16
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 2