4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 40793
• 分子式: C14H12Cl2F3N5O
• 平均质量: 394.1791896
• 单一同位素质量: 393.03710005
• SMILES: n1(c(=O)c(c(cn1)N1CCNCC1)Cl)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1n1ncc(c(c1=O)Cl)N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C14H12Cl2F3N5O/c15-9-5-8(14(17,18)19)6-21-12(9)24-13(25)11(16)10(7-22-24)23-3-1-20-2-4-23/h5-7,20H,1-4H2
• InChIKey: WCFVYUSSELVKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 4-Chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-piperazino-3(2H)-pyridazinone 97%; 4-Chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazino-3(2H)-pyridazinone

登记号

• MDL号: MFCD00793846
• PubChem SID: 162045556
• PubChem CID: 1471400

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78132206
• LogD (pH = 7.4): 0.7093129
• Log P: 2.2438204
• 摩尔折射率: 88.8112 cm^3
• 极化性: 32.233086 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94 - 97 °C; 94-97°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%