N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide

• ChemBase编号: 96583
• 分子式: C17H14Cl2F3N5O2S
• 平均质量: 480.2915696
• 单一同位素质量: 479.01973573
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=S)N1CCN(c2ncc(cc2Cl)C(F)(F)F)CC1)[O-]
• Canonical SMILES: S=C(N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C17H14Cl2F3N5O2S/c18-12-2-1-11(8-14(12)27(28)29)24-16(30)26-5-3-25(4-6-26)15-13(19)7-10(9-23-15)17(20,21)22/h1-2,7-9H,3-6H2,(H,24,30)
• InChIKey: DKXFJIRKNBGMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
• IUPAC传统名: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
• 别名: N-(4-chloro-3-nitrophenyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carbothioamide

登记号

• MDL号: MFCD01314448
• PubChem SID: 162083232
• PubChem CID: 2781749

理论计算性质

• Acid pKa: 9.133523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3511057
• LogD (pH = 7.4): 5.347975
• Log P: 5.3555794
• 摩尔折射率: 114.9952 cm^3
• 极化性: 41.320408 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false