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

• ChemBase编号: 737154
• 分子式: C9H15N3O3S
• 平均质量: 245.2987
• 单一同位素质量: 245.08341236
• SMILES: S1(=O)(=O)N(CCn2nc(cc2)C)CCOC1
• Canonical SMILES: Cc1ccn(n1)CCN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H15N3O3S/c1-9-2-3-11(10-9)4-5-12-6-7-15-8-16(12,13)14/h2-3H,4-8H2,1H3
• InChIKey: ZPARWOVWMLVBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(3-methylpyrazol-1-yl)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(3-methyl-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): -0.83762115
• LogD (pH = 7.4): -0.8365798
• Log P: -0.8365665
• 摩尔折射率: 69.8864 cm^3
• 极化性: 23.488472 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: -0.36
• LOG S: -1.91
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3