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

• ChemBase ID: 685047
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-15-6-8-16(9-7-15)24-19-13-20(2,3)12-18(17(19)14-21-24)22-27(25,26)23-10-4-5-11-23/h6-9,14,18,22H,4-5,10-13H2,1-3H3
• InChIKey: NTWRRVXSIDTSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.749105
• LogD (pH = 7.4): 2.7486508
• Log P: 2.7491875
• Molar Refractivity: 108.3252 cm^3
• Polarizability: 42.87626 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: 3.22
• LOG S: -4.78
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2