5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase ID: 549544
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2sc(C(=O)O)cc2)ccn1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H18N4O3S/c1-13-17(19(25)24(22(13)2)14-6-4-3-5-7-14)18-21-10-11-23(18)12-15-8-9-16(28-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)
• InChIKey: SFXOEPBSPWZRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• Synonyms: 5-{[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5947716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68244344
• LogD (pH = 7.4): -0.6122711
• Log P: 2.285985
• Molar Refractivity: 106.7404 cm^3
• Polarizability: 39.772057 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.42
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 5