5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide

• ChemBase编号: 270868
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: c1(c(nnc(c1C)C)N1CCNCC1)C(=O)N
• Canonical SMILES: NC(=O)c1c(nnc(c1C)C)N1CCNCC1
• InChI: InChI=1S/C11H17N5O/c1-7-8(2)14-15-11(9(7)10(12)17)16-5-3-13-4-6-16/h13H,3-6H2,1-2H3,(H2,12,17)
• InChIKey: XABSHLJFYSPNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide
• IUPAC传统名: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide
• 别名: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide

登记号

• MDL号: MFCD17977016
• PubChem SID: 164326778
• PubChem CID: 50987617

理论计算性质

• Acid pKa: 13.443857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.482736
• LogD (pH = 7.4): -1.8787514
• Log P: -0.56219167
• 摩尔折射率: 67.973 cm^3
• 极化性: 24.242493 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.311

产品相关信息

• 纯度: 95%