N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide

• ChemBase ID: 657708
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C)N1CCCCC1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-16-9-5-6-10-19(16)25-20-14-21(2,3)13-18(17(20)15-22-25)23-28(26,27)24-11-7-4-8-12-24/h5-6,9-10,15,18,23H,4,7-8,11-14H2,1-3H3
• InChIKey: HJIIHBZZCWBPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]piperidine-1-sulfonamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1936724
• LogD (pH = 7.4): 3.1930954
• Log P: 3.193756
• Molar Refractivity: 112.9262 cm^3
• Polarizability: 44.719273 Å^3
• Polar Surface Area: 67.23 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: 3.78
• LOG S: -5.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2