ethyl 2-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate

• ChemBase编号: 81789
• 分子式: C20H28ClN3O8S
• 平均质量: 505.96962
• 单一同位素质量: 505.12856355
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1cc(c(cc1C(=O)OCC)OCCOC)OCCOC
• Canonical SMILES: COCCOc1cc(NS(=O)(=O)c2c(C)nn(c2Cl)C)c(cc1OCCOC)C(=O)OCC
• InChI: InChI=1S/C20H28ClN3O8S/c1-6-30-20(25)14-11-16(31-9-7-28-4)17(32-10-8-29-5)12-15(14)23-33(26,27)18-13(2)22-24(3)19(18)21/h11-12,23H,6-10H2,1-5H3
• InChIKey: JQNPUMTVYHCRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate
• IUPAC传统名: ethyl 2-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-4,5-bis(2-methoxyethoxy)benzoate
• 别名: ethyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]amino}-4,5-bis(2-methoxyethoxy)benzoate

登记号

• MDL号: MFCD02682087
• PubChem SID: 162068908
• PubChem CID: 2777756

理论计算性质

• Acid pKa: 5.7180805
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1136031
• LogD (pH = 7.4): 0.41106322
• Log P: 1.2901881
• 摩尔折射率: 132.9783 cm^3
• 极化性: 47.761482 Å^3
• 极化表面积: 127.21 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false