methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate

• ChemBase编号: 100664
• 分子式: C15H12ClF3N4O3
• 平均质量: 388.7289896
• 单一同位素质量: 388.0550026
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N(C)NC(=O)c1c(ccnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccncc1C(=O)NN(c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H12ClF3N4O3/c1-23(12-11(16)5-8(6-21-12)15(17,18)19)22-13(24)10-7-20-4-3-9(10)14(25)26-2/h3-7H,1-2H3,(H,22,24)
• InChIKey: TYGQFLGGFSNJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate
• IUPAC传统名: methyl 3-{N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylhydrazinecarbonyl}pyridine-4-carboxylate
• 别名: Methyl 3-{[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylhydrazino]carbonyl}isonicotinate

登记号

• MDL号: MFCD00975038
• PubChem SID: 162086576
• PubChem CID: 2775345

理论计算性质

• Acid pKa: 10.915003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6173196
• LogD (pH = 7.4): 2.6173685
• Log P: 2.6174881
• 摩尔折射率: 97.4258 cm^3
• 极化性: 31.716776 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168-170°C
• 沸点: 168-170°C

安全信息

• 保存注意事项: Irritant