2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 862889
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCCc1c([nH]nc1C)C
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O2/c1-12-14(13(2)21-20-12)8-5-10-22-11-9-19-17(22)15-6-3-4-7-16(15)18(23)24/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: SYHYTOMXPMUKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8799024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4666727
• LogD (pH = 7.4): 0.30860695
• Log P: 1.5213315
• Molar Refractivity: 103.6645 cm^3
• Polarizability: 35.029724 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.5
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6