2-(1-cyclopentyl-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 692873
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(n(ccn1)C1CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1C1CCCC1
• InChI: InChI=1S/C15H16N2O2/c18-15(19)13-8-4-3-7-12(13)14-16-9-10-17(14)11-5-1-2-6-11/h3-4,7-11H,1-2,5-6H2,(H,18,19)
• InChIKey: SCJUTWFNYOLMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1-cyclopentylimidazol-2-yl)benzoic acid
• Synonyms: 2-(1-cyclopentyl-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0187516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.727935
• LogD (pH = 7.4): 0.54948866
• Log P: 1.793693
• Molar Refractivity: 82.6805 cm^3
• Polarizability: 28.13274 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.88
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3