3-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

• ChemBase编号: 81290
• 分子式: C16H15Cl3N6O4S
• 平均质量: 493.7521
• 单一同位素质量: 491.99410703
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1c(onc1c1c(cccc1Cl)Cl)C
• Canonical SMILES: O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H15Cl3N6O4S/c1-7-14(15(19)25(3)22-7)30(27,28)24-21-16(26)20-12-8(2)29-23-13(12)11-9(17)5-4-6-10(11)18/h4-6,24H,1-3H3,(H2,20,21,26)
• InChIKey: HYQFPUNGIIRCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
• IUPAC传统名: 3-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
• 别名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]-N-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00121038
• PubChem SID: 162068409
• PubChem CID: 2777161

理论计算性质

• Acid pKa: 3.2141495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4871516
• LogD (pH = 7.4): 3.4891157
• Log P: 2.5810835
• 摩尔折射率: 125.4799 cm^3
• 极化性: 44.409492 Å^3
• 极化表面积: 131.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true