3-fluoro-4-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}benzoic acid

• ChemBase ID: 691294
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)c1c(cc(C(=O)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1n1ccnc1c1ccnc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H15FN4O2/c1-10(2)15-19-6-5-13(21-15)16-20-7-8-22(16)14-4-3-11(17(23)24)9-12(14)18/h3-10H,1-2H3,(H,23,24)
• InChIKey: AWXBFZPQYQAPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}benzoic acid
• IUPAC Traditional name: 3-fluoro-4-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]benzoic acid
• Synonyms: 3-fluoro-4-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.358253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.445603
• LogD (pH = 7.4): 0.6848066
• Log P: 3.4399533
• Molar Refractivity: 106.6987 cm^3
• Polarizability: 33.351803 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -5.09
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4