ethyl 4-[(2,6-dichloropyridin-4-yl)hydrazido]-2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 96677
• 分子式: C14H10Cl2F3N5O3
• 平均质量: 424.1621096
• 单一同位素质量: 423.01127923
• SMILES: n1c(ncc(c1NNC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1NNC(=O)c1cc(Cl)nc(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C14H10Cl2F3N5O3/c1-2-27-12(26)7-5-20-13(14(17,18)19)22-10(7)23-24-11(25)6-3-8(15)21-9(16)4-6/h3-5H,2H2,1H3,(H,24,25)(H,20,22,23)
• InChIKey: YNKBTWHNRIHMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2,6-dichloropyridin-4-yl)hydrazido]-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(2,6-dichloropyridin-4-ylhydrazido)-2-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-{2-[(2,6-dichloro-4-pyridyl)carbonyl]hydrazino}-2-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00113926
• PubChem SID: 162083326
• PubChem CID: 2781896

理论计算性质

• Acid pKa: 9.67386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.5667105
• LogD (pH = 7.4): 4.5646305
• Log P: 4.566737
• 摩尔折射率: 93.7786 cm^3
• 极化性: 33.036907 Å^3
• 极化表面积: 106.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true