2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 388997
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-9-25-14-15-5-8-21(12-15)18(24)13-22-17(23)10-16(11-19-22)20-6-3-4-7-20/h10-11,15H,2-9,12-14H2,1H3
• InChIKey: QFQQEEFVOHUEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.612323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024621766
• LogD (pH = 7.4): 0.024621958
• Log P: 0.024621962
• 摩尔折射率: 97.6593 cm^3
• 极化性: 36.46371 Å^3
• 极化表面积: 65.45 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: 0.37
• LOG S: -2.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7