2,6-dichloro-N'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyridine-4-carbohydrazide

• ChemBase编号: 86450
• 分子式: C12H11Cl2N5O2
• 平均质量: 328.15404
• 单一同位素质量: 327.02897998
• SMILES: n1c(cc(n1C)C)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C12H11Cl2N5O2/c1-6-3-8(18-19(6)2)12(21)17-16-11(20)7-4-9(13)15-10(14)5-7/h3-5H,1-2H3,(H,16,20)(H,17,21)
• InChIKey: JFHDKBLDTXSIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-(1,5-dimethyl-1H-pyrazole-3-carbonyl)pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-(1,5-dimethylpyrazole-3-carbonyl)pyridine-4-carbohydrazide
• 别名: N'4-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00221103
• PubChem SID: 162073566
• PubChem CID: 2798947

理论计算性质

• Acid pKa: 11.674877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5326508
• LogD (pH = 7.4): 1.5326337
• Log P: 1.5326542
• 摩尔折射率: 91.9292 cm^3
• 极化性: 29.137798 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true