[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-(4-chlorophenyl)carbamate

• ChemBase编号: 81508
• 分子式: C13H12Cl2N4O2
• 平均质量: 327.16598
• 单一同位素质量: 326.033731
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)Nc1ccc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20)
• InChIKey: IMHCMTRHCJJHJP-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 N-(4-chlorophenyl)carbamate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino N-(4-chlorophenyl)carbamate
• 别名: 5-chloro-4-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-1,3-dimethyl-1H-pyrazole

登记号

• MDL号: MFCD00121974
• PubChem SID: 162068627
• PubChem CID: 9582167

理论计算性质

• Acid pKa: 12.3710785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.227998
• LogD (pH = 7.4): 3.2281437
• Log P: 3.2281501
• 摩尔折射率: 93.8526 cm^3
• 极化性: 30.448647 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