2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 464426
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCc1nc(c(s1)C)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-13(2)24-16(20-12)8-5-10-21-11-9-19-17(21)14-6-3-4-7-15(14)18(22)23/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,22,23)
• InChIKey: FVRDOBGFLJGSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[3-(dimethyl-1,3-thiazol-2-yl)propyl]imidazol-2-yl}benzoic acid
• Synonyms: 2-{1-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9583392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1286058
• LogD (pH = 7.4): 0.97567624
• Log P: 2.1724012
• Molar Refractivity: 104.5175 cm^3
• Polarizability: 35.993473 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.22
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6