N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 793699
• Molecular Formular: C19H15FN6O2
• Molecular Mass: 378.3598032
• Monoisotopic Mass: 378.12405197
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(=O)[nH][nH]1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H15FN6O2/c20-12-5-3-4-11(8-12)17-18(13-6-1-2-7-21-13)24-15(23-17)10-22-19(28)14-9-16(27)26-25-14/h1-9H,10H2,(H,22,28)(H,23,24)(H2,25,26,27)
• InChIKey: CUWIPLCCYBITJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0483785
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.23102239
• LogD (pH = 7.4): -0.373127
• Log P: 0.45222732
• Molar Refractivity: 110.0256 cm^3
• Polarizability: 39.585056 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.76
• LOG S: -3.46
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 5