5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 81355
• 分子式: C18H17Cl2N3O3S
• 平均质量: 426.31688
• 单一同位素质量: 425.03676778
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NCc1c(cccc1Cl)Oc1ccccc1
• Canonical SMILES: Clc1cccc(c1CNS(=O)(=O)c1c(C)nn(c1Cl)C)Oc1ccccc1
• InChI: InChI=1S/C18H17Cl2N3O3S/c1-12-17(18(20)23(2)22-12)27(24,25)21-11-14-15(19)9-6-10-16(14)26-13-7-4-3-5-8-13/h3-10,21H,11H2,1-2H3
• InChIKey: TVCRDUQUOIIQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[(2-chloro-6-phenoxyphenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
• 别名: N4-(2-chloro-6-phenoxybenzyl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

登记号

• MDL号: MFCD00121240
• PubChem SID: 162068474
• PubChem CID: 2777226

理论计算性质

• Acid pKa: 8.013721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5088472
• LogD (pH = 7.4): 3.427329
• Log P: 3.5100431
• 摩尔折射率: 117.0716 cm^3
• 极化性: 41.586918 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true