5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 491545
• 分子式: C12H15F4N3O
• 平均质量: 293.2606128
• 单一同位素质量: 293.115125
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCC(C(F)F)(F)F
• Canonical SMILES: FC(C(CCn1ncc(cc1=O)N1CCCC1)(F)F)F
• InChI: InChI=1S/C12H15F4N3O/c13-11(14)12(15,16)3-6-19-10(20)7-9(8-17-19)18-4-1-2-5-18/h7-8,11H,1-6H2
• InChIKey: LBTNERTVOQSLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3-one
• 别名: 5-pyrrolidin-1-yl-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4454054
• LogD (pH = 7.4): 1.4454055
• Log P: 1.4454055
• 摩尔折射率: 65.773 cm^3
• 极化性: 23.506157 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5