2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]phenyl}propanamide

• ChemBase编号: 232178
• 分子式: C20H20Cl2N4O4S
• 平均质量: 483.3682
• 单一同位素质量: 482.0582315
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(NC(=O)C(Cl)C)ccc1Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)Cl
• InChI: InChI=1S/C20H20Cl2N4O4S/c1-12(21)19(27)23-14-9-10-16(22)17(11-14)31(29,30)24-18-13(2)25(3)26(20(18)28)15-7-5-4-6-8-15/h4-12,24H,1-3H3,(H,23,27)
• InChIKey: AKPHBURSSRGMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]phenyl}propanamide
• IUPAC传统名: 2-chloro-N-{4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl}propanamide
• 别名: 2-Chloro-N-[4-chloro-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-phenyl]-propionamide

登记号

• MDL号: MFCD04621505
• PubChem SID: 164288088
• PubChem CID: 3288886

理论计算性质

• Acid pKa: 8.580608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7109218
• LogD (pH = 7.4): 2.6867487
• Log P: 2.7112412
• 摩尔折射率: 122.1504 cm^3
• 极化性: 46.3343 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.389

产品相关信息

• 纯度: 95%