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

• ChemBase编号: 644202
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C14H21N5O2S/c20-13-9-12(17-3-1-15-2-4-17)10-16-19(13)11-14(21)18-5-7-22-8-6-18/h9-10,15H,1-8,11H2
• InChIKey: TZSSZKMVKBCUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.600055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4792194
• LogD (pH = 7.4): -2.9886215
• Log P: -1.4540503
• 摩尔折射率: 88.3675 cm^3
• 极化性: 33.003433 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3