5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 672665
• 分子式: C10H12F5N3O
• 平均质量: 285.213796
• 单一同位素质量: 285.09005312
• SMILES: c1c(=O)n(ncc1N(C)C)CCC(C(F)(F)F)(F)F
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCC(C(F)(F)F)(F)F)C
• InChI: InChI=1S/C10H12F5N3O/c1-17(2)7-5-8(19)18(16-6-7)4-3-9(11,12)10(13,14)15/h5-6H,3-4H2,1-2H3
• InChIKey: ILCSQDIJZFJHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-(3,3,4,4,4-pentafluorobutyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5283685
• LogD (pH = 7.4): 1.5283685
• Log P: 1.5283685
• 摩尔折射率: 59.1217 cm^3
• 极化性: 20.587002 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: 1.24
• LOG S: -2.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4