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

• ChemBase ID: 5693
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c1cc(n[nH]1)c1nc2ccccc2[nH]1
• Canonical SMILES: c1[nH]nc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
• InChIKey: IYTGPPNUOLLGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1H-pyrazol-3-yl)-1H-benzimidazole

Database IDs

• PubChem SID: 160969120; 99444536
• PubChem CID: 5403336

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.237147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9603724
• LogD (pH = 7.4): 1.9735762
• Log P: 1.9743086
• Molar Refractivity: 63.3855 cm^3
• Polarizability: 21.771994 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -1.26
• Solubility (Water): 1.02e+01 g/l

DETAILS

DrugBank - DB08065

Drug information: experimental