methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate

• ChemBase ID: 703864
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(n(ccn1)Cc1ccncc1)c1cc(C(=O)OC)c(cc1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C17H15N3O3/c1-23-17(22)14-10-13(2-3-15(14)21)16-19-8-9-20(16)11-12-4-6-18-7-5-12/h2-10,21H,11H2,1H3
• InChIKey: XWABYBXJWSOCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)imidazol-2-yl]benzoate
• Synonyms: methyl 2-hydroxy-5-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.388047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.104756
• LogD (pH = 7.4): 2.9290218
• Log P: 2.9599345
• Molar Refractivity: 95.473 cm^3
• Polarizability: 32.886303 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -1.67
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5