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

• ChemBase编号: 274305
• 分子式: C11H16N4S
• 平均质量: 236.33654
• 单一同位素质量: 236.10956753
• SMILES: c1(c(nnc(c1C)C)N1CCCC1)C(=S)N
• Canonical SMILES: NC(=S)c1c(nnc(c1C)C)N1CCCC1
• InChI: InChI=1S/C11H16N4S/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: JWSINLDNCYKOGU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12790599
• PubChem SID: 164330215
• PubChem CID: 54593116

理论计算性质

• Acid pKa: 11.379336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2179416
• LogD (pH = 7.4): 1.2688476
• Log P: 1.2694037
• 摩尔折射率: 72.7495 cm^3
• 极化性: 26.054539 Å^3
• 极化表面积: 55.04 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: 169 - 171°C
• 疏水性(logP): 1.499

产品相关信息

• 纯度: 95%