3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 478258
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-21-18(16-9-5-6-10-17(16)20-21)19(24)22-11-13-23(14-12-22)27(25,26)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: CIQAIIWACMGKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• Synonyms: 2-methyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6287737
• LogD (pH = 7.4): 1.6288475
• Log P: 1.6288484
• Molar Refractivity: 114.8404 cm^3
• Polarizability: 39.76593 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -2.93
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2