3-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 467792
• Molecular Formular: C17H11N5
• Molecular Mass: 285.30274
• Monoisotopic Mass: 285.10144538
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc2[nH]ncc2cc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H11N5/c18-10-12-2-1-3-13(8-12)17-19-6-7-22(17)15-5-4-14-11-20-21-16(14)9-15/h1-9,11H,(H,20,21)
• InChIKey: LSKVXSOJQAGPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(1H-indazol-6-yl)imidazol-2-yl]benzonitrile
• Synonyms: 3-[1-(1H-indazol-6-yl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.041352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5350487
• LogD (pH = 7.4): 2.9306288
• Log P: 2.9403386
• Molar Refractivity: 104.8447 cm^3
• Polarizability: 33.898872 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.66
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 2