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

• ChemBase ID: 345854
• Molecular Formular: C15H14N6
• Molecular Mass: 278.31186
• Monoisotopic Mass: 278.12799448
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)C1[C@@H]2C=C[C@H](C1)C2
• Canonical SMILES: n1nnn(c1)c1ccc2c(c1)nc([nH]2)C1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C15H14N6/c1-2-10-5-9(1)6-12(10)15-17-13-4-3-11(7-14(13)18-15)21-8-16-19-20-21/h1-4,7-10,12H,5-6H2,(H,17,18)/t9-,10+,12?/m0/s1
• InChIKey: INFMABHTXBZZLQ-YPBKCWQDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3637953
• LogD (pH = 7.4): 1.825793
• Log P: 1.8373172
• Molar Refractivity: 81.3569 cm^3
• Polarizability: 31.089142 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2