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

• ChemBase编号: 274460
• 分子式: C11H14N4
• 平均质量: 202.25566
• 单一同位素质量: 202.12184647
• SMILES: c1(c(nnc(c1C)C)N1CCCC1)C#N
• Canonical SMILES: N#Cc1c(nnc(c1C)C)N1CCCC1
• InChI: InChI=1S/C11H14N4/c1-8-9(2)13-14-11(10(8)7-12)15-5-3-4-6-15/h3-6H2,1-2H3
• InChIKey: BOLLQARCQLCJEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10672407
• PubChem SID: 164330370
• PubChem CID: 25645045

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3849326
• LogD (pH = 7.4): 1.3849893
• Log P: 1.3849901
• 摩尔折射率: 61.4018 cm^3
• 极化性: 21.686197 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 146 - 148°C
• 疏水性(logP): 1.193

产品相关信息

• 纯度: 95%