1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 130381
• Molecular Formular: C19H20ClN3
• Molecular Mass: 325.8352
• Monoisotopic Mass: 325.13457534
• SMILES: Clc1ccc(cc1)Cn1c(nc2ccccc12)CN1CCCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
• InChIKey: CJXAEXPPLWQRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: clemizole
• Synonyms: Clemizole

Database IDs

• CAS Number: 442-52-4
• PubChem SID: 162224660
• PubChem CID: 2782
• CHEBI ID: 52140
• CHEMBL: 1407943
• Chemspider ID: 2680
• Unique Ingredient Identifier: T97CB3796L
• Wikipedia Title: Clemizole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.012405
• LogD (pH = 7.4): 3.7269661
• Log P: 4.2320585
• Molar Refractivity: 94.6933 cm^3
• Polarizability: 37.896534 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true