(2S)-2-hydroxy-4-[4-phenyl-5-(pyridin-2-yl)-1H-imidazol-1-yl]butanoic acid

• ChemBase ID: 862834
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(c(ncn1CC[C@@H](C(=O)O)O)c1ccccc1)c1ncccc1
• Canonical SMILES: OC(=O)[C@H](CCn1cnc(c1c1ccccn1)c1ccccc1)O
• InChI: InChI=1S/C18H17N3O3/c22-15(18(23)24)9-11-21-12-20-16(13-6-2-1-3-7-13)17(21)14-8-4-5-10-19-14/h1-8,10,12,15,22H,9,11H2,(H,23,24)/t15-/m0/s1
• InChIKey: NINFANKWLCWUAD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-[4-phenyl-5-(pyridin-2-yl)-1H-imidazol-1-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-[4-phenyl-5-(pyridin-2-yl)imidazol-1-yl]butanoic acid
• Synonyms: (2S)-2-hydroxy-4-[4-phenyl-5-(2-pyridinyl)-1H-imidazol-1-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8411348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31482407
• LogD (pH = 7.4): -1.2548956
• Log P: 0.8761389
• Molar Refractivity: 88.1461 cm^3
• Polarizability: 36.65002 Å^3
• Polar Surface Area: 88.24 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: 3.06
• LOG S: -3.78
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 6