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

• ChemBase编号: 81513
• 分子式: C11H10ClN3O3
• 平均质量: 267.6684
• 单一同位素质量: 267.04106888
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1ccco1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1ccco1)Cl)C
• InChI: InChI=1S/C11H10ClN3O3/c1-7-8(10(12)15(2)14-7)6-13-18-11(16)9-4-3-5-17-9/h3-6H,1-2H3
• InChIKey: LYVCDMUMMYDIHA-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 furan-2-carboxylate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino furan-2-carboxylate
• 别名: 5-chloro-4-({[(2-furylcarbonyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole

登记号

• MDL号: MFCD00121985
• PubChem SID: 162068632
• PubChem CID: 9582171

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.830676
• LogD (pH = 7.4): 1.8308257
• Log P: 1.8308276
• 摩尔折射率: 76.9774 cm^3
• 极化性: 24.335344 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true