[(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 95781
• 分子式: C12H8Cl2FN3O2
• 平均质量: 316.1152232
• 单一同位素质量: 314.99776009
• SMILES: n1cc(c(n1C)Cl)C(=O)O/N=C/c1c(cccc1Cl)F
• Canonical SMILES: O=C(c1cnn(c1Cl)C)O/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C12H8Cl2FN3O2/c1-18-11(14)8(5-16-18)12(19)20-17-6-7-9(13)3-2-4-10(7)15/h2-6H,1H3
• InChIKey: XYOIQVFIIOULAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methylpyrazole-4-carboxylate
• 别名: 5-chloro-4-[({[(2-chloro-6-fluorophenyl)methylene]amino}oxy)carbonyl]-1-methyl-1H-pyrazole

登记号

• MDL号: MFCD02179952
• PubChem SID: 162082430
• PubChem CID: 9582293

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3859537
• LogD (pH = 7.4): 3.3859572
• Log P: 3.3859572
• 摩尔折射率: 85.0162 cm^3
• 极化性: 27.353619 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