3-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-1-(4-chlorophenyl)urea

• ChemBase编号: 81289
• 分子式: C12H13Cl2N5O3S
• 平均质量: 378.23432
• 单一同位素质量: 377.01161566
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H13Cl2N5O3S/c1-7-10(11(14)19(2)17-7)23(21,22)18-16-12(20)15-9-5-3-8(13)4-6-9/h3-6,18H,1-2H3,(H2,15,16,20)
• InChIKey: AJWPEHSXWHANGL-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-(4-chlorophenyl)urea
• IUPAC传统名: 3-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-1-(4-chlorophenyl)urea
• 别名: N1-(4-chlorophenyl)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00121037
• PubChem SID: 162068408
• PubChem CID: 2777160

理论计算性质

• Acid pKa: 3.2140858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.285925
• LogD (pH = 7.4): 2.287889
• Log P: 1.3798565
• 摩尔折射率: 99.3192 cm^3
• 极化性: 33.769695 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true