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

• ChemBase ID: 474139
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N4O3S/c1-16(20(2,18)19)8-7-13-12(17)11-9-5-3-4-6-10(9)14-15-11/h3-8H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: HPHBYPAYQSSMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30548218
• LogD (pH = 7.4): -0.30547896
• Log P: -0.30547798
• Molar Refractivity: 76.7535 cm^3
• Polarizability: 29.249453 Å^3
• Polar Surface Area: 95.16 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: 0.03
• LOG S: -2.73
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4