ethyl 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]pentanoate

• ChemBase编号: 464105
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1(ncc(cc1=O)N1CCCC1)C(C(=O)OCC)CCC
• Canonical SMILES: CCCC(n1ncc(cc1=O)N1CCCC1)C(=O)OCC
• InChI: InChI=1S/C15H23N3O3/c1-3-7-13(15(20)21-4-2)18-14(19)10-12(11-16-18)17-8-5-6-9-17/h10-11,13H,3-9H2,1-2H3
• InChIKey: HYFUAMAPFHDBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]pentanoate
• IUPAC传统名: ethyl 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]pentanoate
• 别名: ethyl 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5246644
• LogD (pH = 7.4): 1.5246645
• Log P: 1.5246645
• 摩尔折射率: 81.314 cm^3
• 极化性: 30.52899 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.78
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7