3-(furan-2-yl)-2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propanoic acid

• ChemBase ID: 858412
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C(n1cnc(c1c1c[nH]cn1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C19H16N4O3/c24-19(25)16(9-14-7-4-8-26-14)23-12-22-17(13-5-2-1-3-6-13)18(23)15-10-20-11-21-15/h1-8,10-12,16H,9H2,(H,20,21)(H,24,25)
• InChIKey: KBNQILYAJWSCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0729885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2751967
• LogD (pH = 7.4): -0.20263295
• Log P: 1.3565171
• Molar Refractivity: 93.969 cm^3
• Polarizability: 38.348278 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.02
• LOG S: -4.78
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 6