N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 650630
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)nc(cc2C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H20N4O3S/c1-4-18(12-5-6-23(21,22)9-12)15(20)13-8-14-16-10(2)7-11(3)19(14)17-13/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: YUCDBGMEFAYKHK-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-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19536583
• LogD (pH = 7.4): -0.19536161
• Log P: -0.19536157
• 摩尔折射率: 97.3142 cm^3
• 极化性: 33.332836 Å^3
• 极化表面积: 84.64 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: 5
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.0
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 3