N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propane-1-sulfonamide

• ChemBase ID: 619178
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NS(=O)(=O)CCC)(C)C
• Canonical SMILES: CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-4-10-24(22,23)20-16-11-18(2,3)12-17-15(16)13-19-21(17)14-8-6-5-7-9-14/h5-9,13,16,20H,4,10-12H2,1-3H3
• InChIKey: IIVHVSJSWYIFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propane-1-sulfonamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)propane-1-sulfonamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.202471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.870108
• LogD (pH = 7.4): 2.8695838
• Log P: 2.8701906
• Molar Refractivity: 96.5713 cm^3
• Polarizability: 38.47355 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -5.0
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4