2-(1H-indol-5-yl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 678522
• Molecular Formular: C16H10N4
• Molecular Mass: 258.2774
• Monoisotopic Mass: 258.09054634
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1cc2c([nH]cc2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H10N4/c17-9-10-1-3-14-15(7-10)20-16(19-14)12-2-4-13-11(8-12)5-6-18-13/h1-8,18H,(H,19,20)
• InChIKey: LPXPUVLSBKPMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-yl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-(1H-indol-5-yl)-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(1H-indol-5-yl)-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.153811
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1920605
• LogD (pH = 7.4): 3.2384372
• Log P: 3.2391324
• Molar Refractivity: 86.8782 cm^3
• Polarizability: 32.101646 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.27
• LOG S: -5.25
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 1