[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate

• ChemBase编号: 81514
• 分子式: C13H10Cl3N3O2
• 平均质量: 346.5964
• 单一同位素质量: 344.98385962
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1c(cccc1Cl)Cl)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1c(Cl)cccc1Cl)Cl)C
• InChI: InChI=1S/C13H10Cl3N3O2/c1-7-8(12(16)19(2)18-7)6-17-21-13(20)11-9(14)4-3-5-10(11)15/h3-6H,1-2H3
• InChIKey: XARXAUSPFFHDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate
• 别名: 5-chloro-4-({[(2,6-dichlorobenzoyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole

登记号

• MDL号: MFCD00121986
• PubChem SID: 162068633
• PubChem CID: 9582172

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.978519
• LogD (pH = 7.4): 3.9786685
• Log P: 3.9786704
• 摩尔折射率: 94.1961 cm^3
• 极化性: 31.262972 Å^3
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true