1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 542147
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O3S/c1-21-15-5-3-2-4-14(15)16(20-21)17(22)19-11-10-12-6-8-13(9-7-12)25(18,23)24/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H2,18,23,24)
• InChIKey: CUGSKQJXQLNIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6967751
• LogD (pH = 7.4): 1.6962086
• Log P: 1.6967856
• Molar Refractivity: 107.6037 cm^3
• Polarizability: 36.817795 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.2
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5