5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carbohydrazide

• ChemBase编号: 95675
• 分子式: C12H11ClF3N5O
• 平均质量: 333.6968496
• 单一同位素质量: 333.06042234
• SMILES: n1c(cc(n1C)Cl)C(=O)NNc1cc(cc(n1)C)C(F)(F)F
• Canonical SMILES: Cc1nc(NNC(=O)c2nn(c(c2)Cl)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N5O/c1-6-3-7(12(14,15)16)4-10(17-6)18-19-11(22)8-5-9(13)21(2)20-8/h3-5H,1-2H3,(H,17,18)(H,19,22)
• InChIKey: LUBGXUKNVKJOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carbohydrazide
• IUPAC传统名: 5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carbohydrazide
• 别名: N'3-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide

登记号

• MDL号: MFCD00106219
• PubChem SID: 162082324
• PubChem CID: 2780209

理论计算性质

• Acid pKa: 11.291914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1830463
• LogD (pH = 7.4): 2.4402673
• Log P: 2.4448586
• 摩尔折射率: 86.8761 cm^3
• 极化性: 26.696991 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true