4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 598292
• 分子式: C9H15N3O3S
• 平均质量: 245.2987
• 单一同位素质量: 245.08341236
• SMILES: S1(=O)(=O)N(Cc2c(n(nc2)C)C)CCOC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H15N3O3S/c1-8-9(5-10-11(8)2)6-12-3-4-15-7-16(12,13)14/h5H,3-4,6-7H2,1-2H3
• InChIKey: POWKKDVYFDVFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84585845
• LogD (pH = 7.4): -0.84562606
• Log P: -0.8456231
• 摩尔折射率: 70.9682 cm^3
• 极化性: 23.411266 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -1.95
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2