4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol

• ChemBase ID: 4987
• Molecular Formular: C21H16N4O2
• Molecular Mass: 356.37734
• Monoisotopic Mass: 356.12732577
• SMILES: COc1cc(ccc1O)c1cc2c(cc1)c(n[nH]2)c1[nH]c2ccccc2n1
• Canonical SMILES: COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
• InChIKey: GYPHGCGOSZJXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol
• Synonyms: 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL

Database IDs

• PubChem SID: 99443807; 160968419
• PubChem CID: 5327122

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.167884
• LogD (pH = 7.4): 4.1767583
• Log P: 4.1791754
• Molar Refractivity: 113.2935 cm^3
• Polarizability: 43.450935 Å^3
• Polar Surface Area: 86.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.6
• LOG S: -4.57
• Solubility (Water): 9.65e-03 g/l

DETAILS

DrugBank - DB07336

Drug information: experimental