N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 342031
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nn(c2c1CCCC2)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N3O3S/c1-3-18(11-8-9-22(20,21)10-11)15(19)14-12-6-4-5-7-13(12)17(2)16-14/h11H,3-10H2,1-2H3
• InChIKey: ICJRITPWCSIQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43818513
• LogD (pH = 7.4): 0.43818802
• Log P: 0.43818808
• Molar Refractivity: 96.2745 cm^3
• Polarizability: 32.785175 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.71
• LOG S: -2.28
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3