2-(2H-indazol-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 5588
• Molecular Formular: C14H10N4
• Molecular Mass: 234.256
• Monoisotopic Mass: 234.09054634
• SMILES: c1cccc2c(c3[nH]c4ccccc4n3)n[nH]c12
• Canonical SMILES: c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)
• InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-3-yl)-1H-1,3-benzodiazole; 3-(1H-1,3-benzodiazol-2-yl)-1H-indazole
• IUPAC Traditional name: 2-(2H-indazol-3-yl)-1H-1,3-benzodiazole; 3-(1H-1,3-benzodiazol-2-yl)-1H-indazole
• Synonyms: 2-(2H-indazol-3-yl)-1H-1,3-benzodiazole; 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE

Database IDs

• MDL Number: MFCD11547580
• PubChem SID: 160969016; 99444430
• PubChem CID: 5327123

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8441315
• LogD (pH = 7.4): 2.8801951
• Log P: 2.8837864
• Molar Refractivity: 79.7132 cm^3
• Polarizability: 29.3889 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -3.23
• Solubility (Water): 1.37e-01 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.563

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07959

Drug information: experimental