1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate

• ChemBase编号: 95650
• 分子式: C10H10ClF3N4O3S
• 平均质量: 358.7246096
• 单一同位素质量: 358.01142354
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Oc1cc(nn1C)C(F)(F)F
• Canonical SMILES: Cn1nc(cc1OS(=O)(=O)c1c(C)nn(c1Cl)C)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N4O3S/c1-5-8(9(11)18(3)15-5)22(19,20)21-7-4-6(10(12,13)14)16-17(7)2/h4H,1-3H3
• InChIKey: ISDUAPKZQJGGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)pyrazol-3-yl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
• 别名: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonate

登记号

• MDL号: MFCD01566262
• PubChem SID: 162082299
• PubChem CID: 606397

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.849194
• LogD (pH = 7.4): 1.8492069
• Log P: 1.8492072
• 摩尔折射率: 92.9996 cm^3
• 极化性: 27.285555 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true