2-chloro-N'-(propan-2-ylidene)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide

• ChemBase编号: 96143
• 分子式: C11H11ClF3N3O2
• 平均质量: 309.6721496
• 单一同位素质量: 309.04918895
• SMILES: n1c(cc(cc1OCC(F)(F)F)C(=O)NN=C(C)C)Cl
• Canonical SMILES: CC(=NNC(=O)c1cc(OCC(F)(F)F)nc(c1)Cl)C
• InChI: InChI=1S/C11H11ClF3N3O2/c1-6(2)17-18-10(19)7-3-8(12)16-9(4-7)20-5-11(13,14)15/h3-4H,5H2,1-2H3,(H,18,19)
• InChIKey: JJWIJHZTRDWJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(propan-2-ylidene)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-N'-(propan-2-ylidene)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide
• 别名: 2-chloro-N'-(1-methylethylidene)-6-(2,2,2-trifluoroethoxy)isonicotinohydrazide

登记号

• MDL号: MFCD01566748
• PubChem SID: 162082792
• PubChem CID: 626280

理论计算性质

• Acid pKa: 9.287432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.382034
• LogD (pH = 7.4): 2.377148
• Log P: 2.3820984
• 摩尔折射率: 67.7243 cm^3
• 极化性: 24.45644 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true