N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 5694
• Molecular Formular: C17H13N5O
• Molecular Mass: 303.31802
• Monoisotopic Mass: 303.11201006
• SMILES: O=C(Nc1c[nH]nc1c1nc2ccccc2[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1c[nH]nc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
• InChIKey: FPKSFXFWECAIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide
• Synonyms: N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE

Database IDs

• PubChem SID: 160969121; 99444537
• PubChem CID: 25138278

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.923798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.057585
• LogD (pH = 7.4): 3.0649388
• Log P: 3.0661933
• Molar Refractivity: 98.919 cm^3
• Polarizability: 34.363464 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.15
• LOG S: -3.9
• Solubility (Water): 3.86e-02 g/l

DETAILS

DrugBank - DB08066

Drug information: experimental