N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

• ChemBase ID: 480566
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: n1(c2c(C(NS(=O)(=O)c3cnccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2S/c1-15-7-4-5-9-19(15)25-20-12-21(2,3)11-18(17(20)14-23-25)24-28(26,27)16-8-6-10-22-13-16/h4-10,13-14,18,24H,11-12H2,1-3H3
• InChIKey: GTNUJRFAPMIVKI-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]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]pyridine-3-sulfonamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4419155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2488124
• LogD (pH = 7.4): 3.2454689
• Log P: 3.248946
• Molar Refractivity: 110.2082 cm^3
• Polarizability: 43.374092 Å^3
• Polar Surface Area: 76.88 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: 4.06
• LOG S: -5.56
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3