N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 349433
• Molecular Formular: C17H17FN4O3S
• Molecular Mass: 376.4052832
• Monoisotopic Mass: 376.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nn(c3c2cc(cc3)C)C)c(cc1)F)N
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(ccc1F)S(=O)(=O)N)nn2C
• InChI: InChI=1S/C17H17FN4O3S/c1-10-3-6-16-13(7-10)15(21-22(16)2)9-20-17(23)12-8-11(26(19,24)25)4-5-14(12)18/h3-8H,9H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: YHHJANOIQSSWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5623585
• LogD (pH = 7.4): 1.5596908
• Log P: 1.5623993
• Molar Refractivity: 106.7701 cm^3
• Polarizability: 37.407467 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.47
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4