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

• ChemBase编号: 748740
• 分子式: C10H17N3O3S
• 平均质量: 259.32528
• 单一同位素质量: 259.09906242
• SMILES: S1(=O)(=O)N(CCOC1)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C10H17N3O3S/c1-10-7-11-12(8-10)3-2-4-13-5-6-16-9-17(13,14)15/h7-8H,2-6,9H2,1H3
• InChIKey: TUGFXMIKTZACRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[3-(4-methylpyrazol-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39467946
• LogD (pH = 7.4): -0.39455712
• Log P: -0.39455554
• 摩尔折射率: 75.2015 cm^3
• 极化性: 25.314928 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.43
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4