3-(1H-1,3-benzodiazol-2-yl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase ID: 451839
• Molecular Formular: C13H8N8
• Molecular Mass: 276.25622
• Monoisotopic Mass: 276.0871923
• SMILES: n12c(c3nc4c([nH]3)cccc4)nnc2ccc2n1cnn2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C13H8N8/c1-2-4-9-8(3-1)15-12(16-9)13-19-18-11-6-5-10-17-14-7-20(10)21(11)13/h1-7H,(H,15,16)
• InChIKey: PXGPHPWRMQONDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• Synonyms: 1-(1H-benzimidazol-2-yl)bis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0010443
• LogD (pH = 7.4): 1.0021503
• Log P: 1.0048785
• Molar Refractivity: 118.1927 cm^3
• Polarizability: 28.409494 Å^3
• Polar Surface Area: 89.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.46
• LOG S: -1.53
• Polar Surface Area: 89.06 Å^2
• Rotatable Bonds: 1