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

• ChemBase ID: 627904
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(cnc1c1ccccc1)C(C(=O)O)CO)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1c(ncn1C(C(=O)O)CO)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-2-9-21-10-8-19-17(21)16-15(13-6-4-3-5-7-13)20-12-22(16)14(11-23)18(24)25/h3-8,10,12,14,23H,2,9,11H2,1H3,(H,24,25)
• InChIKey: QAFQMQFXOFALCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7737675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.709905
• LogD (pH = 7.4): -0.7641774
• Log P: 0.83878607
• Molar Refractivity: 102.8991 cm^3
• Polarizability: 37.268013 Å^3
• Polar Surface Area: 93.17 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: 2.78
• LOG S: -3.66
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 7