2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 702145
• Molecular Formular: C16H16N4O4S
• Molecular Mass: 360.38764
• Monoisotopic Mass: 360.08922601
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N4O4S/c17-25(23,24)12-7-5-11(6-8-12)9-18-15(21)10-20-16(22)13-3-1-2-4-14(13)19-20/h1-8,19H,9-10H2,(H,18,21)(H2,17,23,24)
• InChIKey: UVUQOGXIHOYJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1H-indazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8243265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0515983
• LogD (pH = 7.4): 1.0502
• Log P: 1.05174
• Molar Refractivity: 93.2297 cm^3
• Polarizability: 35.246155 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.91
• Polar Surface Area: 127.05 Å^2
• Rotatable Bonds: 5