5-(dimethylamino)-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 375859
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1(ncc(cc1=O)N(C)C)C(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(n1ncc(cc1=O)N(C)C)C)N1CCCC1
• InChI: InChI=1S/C13H20N4O2/c1-10(13(19)16-6-4-5-7-16)17-12(18)8-11(9-14-17)15(2)3/h8-10H,4-7H2,1-3H3
• InChIKey: GKPRFLYOSYEGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.680279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30471927
• LogD (pH = 7.4): -0.30471906
• Log P: -0.30471906
• 摩尔折射率: 74.2869 cm^3
• 极化性: 27.290926 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3