2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

• ChemBase编号: 237195
• 分子式: C13H19ClN4O2
• 平均质量: 298.76856
• 单一同位素质量: 298.11965355
• SMILES: n1(nc2c(cc1=O)CNCC2)CC(=O)N1CCCC1.Cl
• Canonical SMILES: O=C(N1CCCC1)Cn1nc2CCNCc2cc1=O.Cl
• InChI: InChI=1S/C13H18N4O2.ClH/c18-12-7-10-8-14-4-3-11(10)15-17(12)9-13(19)16-5-1-2-6-16;/h7,14H,1-6,8-9H2;1H
• InChIKey: LTECSHMKHCJORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• IUPAC传统名: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• 别名: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

登记号

• MDL号: MFCD22369906
• PubChem SID: 164293105
• PubChem CID: 71755884

理论计算性质

• Acid pKa: 15.561909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.20763
• LogD (pH = 7.4): -2.735154
• Log P: -1.1702116
• 摩尔折射率: 71.2795 cm^3
• 极化性: 26.951096 Å^3
• 极化表面积: 65.01 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: 216 - 218°C
• 疏水性(logP): -3.121

产品相关信息

• 纯度: 95%