2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 833293
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)C1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)C1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C15H13N3/c16-8-10-2-4-13-14(7-10)18-15(17-13)12-6-9-1-3-11(12)5-9/h1-4,7,9,11-12H,5-6H2,(H,17,18)/t9-,11+,12?/m0/s1
• InChIKey: FZGSLBKCDAEQNE-WKAHHKJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-[(1S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-[(1S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-benzimidazole-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4084394
• LogD (pH = 7.4): 2.6516743
• Log P: 2.6559892
• Molar Refractivity: 70.1436 cm^3
• Polarizability: 27.6229 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.61
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1