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

• ChemBase ID: 857648
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(=O)[nH][nH]1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H18N6O2/c1-12-5-7-13(8-6-12)18-19(14-4-2-3-9-21-14)24-16(23-18)11-22-20(28)15-10-17(27)26-25-15/h2-10H,11H2,1H3,(H,22,28)(H,23,24)(H2,25,26,27)
• InChIKey: HRVSIYXPWSASOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.050052
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.60120237
• LogD (pH = 7.4): -0.0023783501
• Log P: 0.8214336
• Molar Refractivity: 114.8504 cm^3
• Polarizability: 41.69988 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: 2.2
• LOG S: -3.81
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 5