(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene)amino 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate

• ChemBase编号: 86076
• 分子式: C10H12ClN5O4S
• 平均质量: 333.75138
• 单一同位素质量: 333.02985257
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)O/N=C\1/C(=O)N(C)N=C1C
• Canonical SMILES: CC1=NN(C(=O)/C/1=N/OS(=O)(=O)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C10H12ClN5O4S/c1-5-7(10(17)16(4)12-5)14-20-21(18,19)8-6(2)13-15(3)9(8)11/h1-4H3
• InChIKey: DXNHBQKGGRCOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene)amino 5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonate
• IUPAC传统名: (1,3-dimethyl-5-oxopyrazol-4-ylidene)amino 5-chloro-1,3-dimethylpyrazole-4-sulfonate
• 别名: 4-({[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]oxy}imino)-2,5-dimethyl-2,4-dihydro-3H-pyrazol-3-one

登记号

• MDL号: MFCD00115036
• PubChem SID: 162073192
• PubChem CID: 5712471

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.86553884
• LogD (pH = 7.4): 0.86555064
• Log P: 0.86555076
• 摩尔折射率: 85.5357 cm^3
• 极化性: 28.912079 Å^3
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true