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

• ChemBase ID: 829020
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)n1ncc2c1CCCC2NS(=O)(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C21H30N4O2S/c1-21(2,3)16-9-11-17(12-10-16)25-20-8-6-7-19(18(20)15-22-25)23-28(26,27)24-13-4-5-14-24/h9-12,15,19,23H,4-8,13-14H2,1-3H3
• InChIKey: BPDHDNHRRJYCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.411355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.193671
• LogD (pH = 7.4): 3.1933806
• Log P: 3.193756
• Molar Refractivity: 112.9262 cm^3
• Polarizability: 44.715977 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -5.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3