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

• ChemBase编号: 342031
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43818513
• LogD (pH = 7.4): 0.43818802
• Log P: 0.43818808
• 摩尔折射率: 96.2745 cm^3
• 极化性: 32.785175 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.28
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3