13-chloro-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 120552
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n12c(c(c(c(c1Cl)CC)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(CC)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C15H12ClN3/c1-3-10-9(2)11(8-17)15-18-12-6-4-5-7-13(12)19(15)14(10)16/h4-7H,3H2,1-2H3
• InChIKey: LPNVNULUGUFZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 13-chloro-12-ethyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 1-chloro-2-ethyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• PubChem SID: 162214905
• PubChem CID: 801114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7424183
• LogD (pH = 7.4): 3.8099027
• Log P: 3.8108406
• Molar Refractivity: 77.103 cm^3
• Polarizability: 29.894178 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true