methyl 2-hydroxy-5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzoate

• ChemBase ID: 660818
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: n1(c(c2cc(C(=O)OC)c(cc2)O)ncc1)c1cc2[nH]ncc2cc1
• Canonical SMILES: COC(=O)c1cc(ccc1O)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H14N4O3/c1-25-18(24)14-8-11(3-5-16(14)23)17-19-6-7-22(17)13-4-2-12-10-20-21-15(12)9-13/h2-10,23H,1H3,(H,20,21)
• InChIKey: XKSNBBIRCPDMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-[1-(1H-indazol-6-yl)imidazol-2-yl]benzoate
• Synonyms: methyl 2-hydroxy-5-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9972613
• LogD (pH = 7.4): 3.41801
• Log P: 3.434154
• Molar Refractivity: 113.1293 cm^3
• Polarizability: 37.015022 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.69
• LOG S: -5.06
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4