5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 483990
• Molecular Formular: C16H14FN5O3
• Molecular Mass: 343.3124632
• Monoisotopic Mass: 343.10806755
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN5O3/c1-22(15(23)13-14(16(24)25)19-8-18-13)7-10-6-20-21-12(10)9-2-4-11(17)5-3-9/h2-6,8H,7H2,1H3,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: BHEZJRMGBDQHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.475437
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39392576
• LogD (pH = 7.4): -1.7932321
• Log P: 0.8815059
• Molar Refractivity: 87.9269 cm^3
• Polarizability: 33.0922 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.78
• LOG S: -2.37
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5