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

• ChemBase编号: 408021
• 分子式: C9H15N3O3S
• 平均质量: 245.2987
• 单一同位素质量: 245.08341236
• SMILES: S1(=O)(=O)N(Cc2nn(cc2)CC)CCOC1
• Canonical SMILES: CCn1ccc(n1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H15N3O3S/c1-2-11-4-3-9(10-11)7-12-5-6-15-8-16(12,13)14/h3-4H,2,5-8H2,1H3
• InChIKey: KOIMTHNWEOFTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6069427
• LogD (pH = 7.4): -0.60690504
• Log P: -0.60690457
• 摩尔折射率: 70.0449 cm^3
• 极化性: 23.485674 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: -0.74
• LOG S: -1.91
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3