5-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 95658
• 分子式: C13H13ClF3N3O3S
• 平均质量: 383.7738296
• 单一同位素质量: 383.03182463
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(cc(c1)OC)C(F)(F)F
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H13ClF3N3O3S/c1-7-11(12(14)20(2)18-7)24(21,22)19-9-4-8(13(15,16)17)5-10(6-9)23-3/h4-6,19H,1-3H3
• InChIKey: XCYRTFBAOZOARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
• 别名: N4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

登记号

• MDL号: MFCD00107578
• PubChem SID: 162082307
• PubChem CID: 2780192

理论计算性质

• Acid pKa: 6.015534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9585497
• LogD (pH = 7.4): 1.2329817
• Log P: 2.0593739
• 摩尔折射率: 93.6279 cm^3
• 极化性: 31.432661 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true