4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 572496
• 分子式: C8H12ClN3O3S
• 平均质量: 265.71718
• 单一同位素质量: 265.02878994
• SMILES: S1(=O)(=O)N(CCn2ncc(c2)Cl)CCOC1
• Canonical SMILES: Clc1cnn(c1)CCN1CCOCS1(=O)=O
• InChI: InChI=1S/C8H12ClN3O3S/c9-8-5-10-11(6-8)1-2-12-3-4-15-7-16(12,13)14/h5-6H,1-4,7H2
• InChIKey: YUAORUZNNSGDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(4-chloropyrazol-1-yl)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36390647
• LogD (pH = 7.4): -0.36389217
• Log P: -0.363892
• 摩尔折射率: 70.0997 cm^3
• 极化性: 23.72863 Å^3
• 极化表面积: 64.43 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: 0.13
• LOG S: -2.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3