6-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-1H-indazole

• ChemBase ID: 410563
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1cc2[nH]ncc2cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H14N4O2S/c1-24(22,23)15-6-3-12(4-7-15)17-18-8-9-21(17)14-5-2-13-11-19-20-16(13)10-14/h2-11H,1H3,(H,19,20)
• InChIKey: BIBHPFHOJYDDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-1H-indazole
• IUPAC Traditional name: 6-[2-(4-methanesulfonylphenyl)imidazol-1-yl]-1H-indazole
• Synonyms: 6-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.041308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5507762
• LogD (pH = 7.4): 1.9161063
• Log P: 1.924551
• Molar Refractivity: 113.1267 cm^3
• Polarizability: 37.980194 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.02
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3