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

• ChemBase编号: 266295
• 分子式: C11H16ClN5
• 平均质量: 253.73124
• 单一同位素质量: 253.10942322
• SMILES: c1(c(nnc(c1C)C)N1CCNCC1)C#N.Cl
• Canonical SMILES: N#Cc1c(nnc(c1C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C11H15N5.ClH/c1-8-9(2)14-15-11(10(8)7-12)16-5-3-13-4-6-16;/h13H,3-6H2,1-2H3;1H
• InChIKey: SKHZVXCRDUZLMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15209641
• PubChem SID: 164322205
• PubChem CID: 47002656

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -2.4750278
• LogD (pH = 7.4): -0.8704252
• Log P: 0.44326422
• 摩尔折射率: 64.6162 cm^3
• 极化性: 23.21475 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): 0.356

产品相关信息

• 纯度: 95%