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

• ChemBase ID: 507051
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)20-11-5-4-6-12(20)9-10-17-16(21)15-13-7-2-3-8-14(13)18-19-15/h12H,2-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: KSZDWTFPKDPFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66461074
• LogD (pH = 7.4): 0.664614
• Log P: 0.664615
• Molar Refractivity: 93.4311 cm^3
• Polarizability: 35.848328 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: 0.98
• LOG S: -2.62
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4