3-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid

• ChemBase ID: 662184
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(n(cnc1c1ccccc1)C(CC(=O)O)C)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1c(ncn1C(CC(=O)O)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-3-21-10-9-19-18(21)17-16(14-7-5-4-6-8-14)20-12-22(17)13(2)11-15(23)24/h4-10,12-13H,3,11H2,1-2H3,(H,23,24)
• InChIKey: IABHVLJMBJAPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid
• IUPAC Traditional name: 3-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]butanoic acid
• Synonyms: 3-(1-ethyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.669017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5216787
• LogD (pH = 7.4): 0.034374736
• Log P: 1.6174716
• Molar Refractivity: 101.4557 cm^3
• Polarizability: 36.657253 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.81
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6