3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 249659
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1(nc(c(c1C)CNC)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CNCc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H19N3O2S/c1-8-11(6-12-3)9(2)14(13-8)10-4-5-17(15,16)7-10/h10,12H,4-7H2,1-3H3
• InChIKey: BYYKHXCNLUDEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3,5-dimethyl-4-[(methylamino)methyl]pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylamine

登记号

• MDL号: MFCD07312589
• PubChem SID: 164305569
• PubChem CID: 4962570

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9607837
• LogD (pH = 7.4): -2.4780064
• Log P: -0.9295302
• 摩尔折射率: 78.5016 cm^3
• 极化性: 26.70366 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 111 - 113°C
• 疏水性(logP): -1.521

产品相关信息

• 纯度: 95%