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

• ChemBase编号: 275215
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(c(nnc(c1C)C)N1CCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1c(nnc(c1C)C)N1CCCC1
• InChI: InChI=1S/C11H16N4O/c1-7-8(2)13-14-11(9(7)10(12)16)15-5-3-4-6-15/h3-6H2,1-2H3,(H2,12,16)
• InChIKey: IBEOPPSHIJDGJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917294
• PubChem SID: 164331125
• PubChem CID: 54593584

理论计算性质

• Acid pKa: 13.448907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37010375
• LogD (pH = 7.4): 0.3794145
• Log P: 0.37953416
• 摩尔折射率: 64.7586 cm^3
• 极化性: 22.713078 Å^3
• 极化表面积: 72.11 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

• 熔点: 211 - 213°C
• 疏水性(logP): 0.526

产品相关信息

• 纯度: 95%