[(2-chloro-6-fluorophenyl)methylidene]amino N-(5-chloro-1-methyl-1H-pyrazol-4-yl)carbamate

• ChemBase编号: 95785
• 分子式: C12H9Cl2FN4O2
• 平均质量: 331.1298632
• 单一同位素质量: 330.00865913
• SMILES: n1cc(c(n1C)Cl)NC(=O)O/N=C/c1c(cccc1F)Cl
• Canonical SMILES: O=C(Nc1cnn(c1Cl)C)O/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C12H9Cl2FN4O2/c1-19-11(14)10(6-16-19)18-12(20)21-17-5-7-8(13)3-2-4-9(7)15/h2-6H,1H3,(H,18,20)
• InChIKey: UBVVEAXPUVPRHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02179999
• PubChem SID: 162082434
• PubChem CID: 9582294

理论计算性质

• Acid pKa: 11.116746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2394729
• LogD (pH = 7.4): 3.2394025
• Log P: 3.239482
• 摩尔折射率: 89.4775 cm^3
• 极化性: 28.520283 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true