[amino(4-chlorophenyl)methylidene]amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 95746
• 分子式: C13H9Cl2F3N4O2
• 平均质量: 381.1373696
• 单一同位素质量: 380.00546557
• SMILES: n1c(c(c(n1C)Cl)C(=O)O/N=C(/c1ccc(cc1)Cl)\N)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)/C(=N/OC(=O)c1c(Cl)n(nc1C(F)(F)F)C)/N
• InChI: InChI=1S/C13H9Cl2F3N4O2/c1-22-10(15)8(9(20-22)13(16,17)18)12(23)24-21-11(19)6-2-4-7(14)5-3-6/h2-5H,1H3,(H2,19,21)
• InChIKey: CUGFULOBMKVWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-chlorophenyl)methylidene]amino 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: [amino(4-chlorophenyl)methylidene]amino 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• 别名: O1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-4-chlorobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00219056
• PubChem SID: 162082395
• PubChem CID: 9582289

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6949184
• LogD (pH = 7.4): 3.7021656
• Log P: 3.7022588
• 摩尔折射率: 93.018 cm^3
• 极化性: 30.10309 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