2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 630451
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C14H20N4O2S/c19-13-9-12(16-3-1-2-4-16)10-15-18(13)11-14(20)17-5-7-21-8-6-17/h9-10H,1-8,11H2
• InChIKey: ATTPIRBENBAMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-(2-oxo-2-thiomorpholin-4-ylethyl)-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.600054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51232475
• LogD (pH = 7.4): -0.5123245
• Log P: -0.5123245
• 摩尔折射率: 85.1531 cm^3
• 极化性: 31.473938 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: -0.22
• LOG S: -2.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3