4-(4-methanesulfonylphenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 520963
• Molecular Formular: C15H14N2O2S
• Molecular Mass: 286.34886
• Monoisotopic Mass: 286.0775987
• SMILES: S(=O)(=O)(c1ccc(c2c3c(n(cc3)C)ncc2)cc1)C
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H14N2O2S/c1-17-10-8-14-13(7-9-16-15(14)17)11-3-5-12(6-4-11)20(2,18)19/h3-10H,1-2H3
• InChIKey: SICVOUUBJZSYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-1-methylpyrrolo[2,3-b]pyridine
• Synonyms: 1-methyl-4-[4-(methylsulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.69599
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9137869
• LogD (pH = 7.4): 1.932759
• Log P: 1.9330074
• Molar Refractivity: 78.9767 cm^3
• Polarizability: 32.6805 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.21
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2