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

• ChemBase编号: 81288
• 分子式: C12H14ClN5O3S
• 平均质量: 343.78926
• 单一同位素质量: 343.05058801
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H14ClN5O3S/c1-8-10(11(13)18(2)16-8)22(20,21)17-15-12(19)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H2,14,15,19)
• InChIKey: SGWKZHSNPHIFCK-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-phenylurea
• IUPAC传统名: 3-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-1-phenylurea
• 别名: N1-phenyl-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]hydrazine-1-carboxamide

登记号

• MDL号: MFCD00121036
• PubChem SID: 162068407
• PubChem CID: 2777159

理论计算性质

• Acid pKa: 3.2140858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6818802
• LogD (pH = 7.4): 1.6838443
• Log P: 0.77581173
• 摩尔折射率: 94.5144 cm^3
• 极化性: 31.819206 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