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

• ChemBase编号: 81512
• 分子式: C11H10ClN3O2S
• 平均质量: 283.734
• 单一同位素质量: 283.01822526
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1cccs1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1cccs1)Cl)C
• InChI: InChI=1S/C11H10ClN3O2S/c1-7-8(10(12)15(2)14-7)6-13-17-11(16)9-4-3-5-18-9/h3-6H,1-2H3
• InChIKey: ULMXEJNNQFCEJK-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 thiophene-2-carboxylate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino thiophene-2-carboxylate
• 别名: 5-chloro-1,3-dimethyl-4-({[(2-thienylcarbonyl)oxy]imino}methyl)-1H-pyrazole

登记号

• MDL号: MFCD00121983
• PubChem SID: 162068631
• PubChem CID: 9582170

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.68331
• LogD (pH = 7.4): 2.6834605
• Log P: 2.6834624
• 摩尔折射率: 81.4764 cm^3
• 极化性: 26.11696 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