5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 81258
• 分子式: C9H11ClN4O3S
• 平均质量: 290.72664
• 单一同位素质量: 290.02403891
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C9H11ClN4O3S/c1-5-4-7(12-17-5)13-18(15,16)8-6(2)11-14(3)9(8)10/h4H,1-3H3,(H,12,13)
• InChIKey: IBSHWSXYWJMNLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-sulfonamide
• 别名: N4-(5-methylisoxazol-3-yl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

登记号

• MDL号: MFCD00120993
• PubChem SID: 162068377
• PubChem CID: 2777131

理论计算性质

• Acid pKa: 6.7504835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47677764
• LogD (pH = 7.4): -0.06094135
• Log P: 0.49776092
• 摩尔折射率: 78.0962 cm^3
• 极化性: 25.472982 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true