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

• ChemBase编号: 779207
• 分子式: C9H15N3O3S
• 平均质量: 245.2987
• 单一同位素质量: 245.08341236
• SMILES: S1(=O)(=O)N(CCc2cn(nc2)C)CCOC1
• Canonical SMILES: Cn1ncc(c1)CCN1CCOCS1(=O)=O
• InChI: InChI=1S/C9H15N3O3S/c1-11-7-9(6-10-11)2-3-12-4-5-15-8-16(12,13)14/h6-7H,2-5,8H2,1H3
• InChIKey: FNYGHXLFEMLULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.042967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75662506
• LogD (pH = 7.4): -0.7565245
• Log P: -0.75652325
• 摩尔折射率: 70.5735 cm^3
• 极化性: 23.486727 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: -0.94
• LOG S: -1.91
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3