ethyl 1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 253479
• 分子式: C11H11ClN4O2
• 平均质量: 266.68364
• 单一同位素质量: 266.05705329
• SMILES: n1(c(c(cn1)C(=O)OCC)C)c1nnc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H11ClN4O2/c1-3-18-11(17)8-6-13-16(7(8)2)10-5-4-9(12)14-15-10/h4-6H,3H2,1-2H3
• InChIKey: FRDWRNUOZQIAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(6-chloropyridazin-3-yl)-5-methylpyrazole-4-carboxylate
• 别名: ethyl 1-(6-chloropyridazin-3-yl)-5-methyl-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD00103043
• PubChem SID: 164309389
• PubChem CID: 15415230

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8401392
• LogD (pH = 7.4): 1.8401475
• Log P: 1.8401476
• 摩尔折射率: 70.2293 cm^3
• 极化性: 25.038898 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.017

产品相关信息

• 纯度: 95%