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

• ChemBase ID: 864697
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCCC2)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O3S/c1-3-22(12-13-26(24,25)15-10-8-14(2)9-11-15)19(23)18-16-6-4-5-7-17(16)20-21-18/h8-11H,3-7,12-13H2,1-2H3,(H,20,21)
• InChIKey: PQUDOAFRUBBLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8420644
• LogD (pH = 7.4): 2.8420682
• Log P: 2.8420684
• Molar Refractivity: 103.1447 cm^3
• Polarizability: 39.343037 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.5
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 6