[amino(4-chlorophenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate

• ChemBase编号: 81622
• 分子式: C15H14Cl2N4O2
• 平均质量: 353.20326
• 单一同位素质量: 352.04938107
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O/N=C(/c1ccc(cc1)Cl)\N)Cl)C
• Canonical SMILES: O=C(/C=C/c1c(C)nn(c1Cl)C)O/N=C(/c1ccc(cc1)Cl)\N
• InChI: InChI=1S/C15H14Cl2N4O2/c1-9-12(14(17)21(2)19-9)7-8-13(22)23-20-15(18)10-3-5-11(16)6-4-10/h3-8H,1-2H3,(H2,18,20)
• InChIKey: KVCAGFZDISRVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-chlorophenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate
• IUPAC传统名: [amino(4-chlorophenyl)methylidene]amino 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• 别名: O1-[3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acryloyl]-4-chlorobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00122289
• PubChem SID: 162068741
• PubChem CID: 6104531

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1004856
• LogD (pH = 7.4): 3.108419
• Log P: 3.108521
• 摩尔折射率: 101.7535 cm^3
• 极化性: 33.92238 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true