5,6-dimethyl-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 865232
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-12-18(23)22(20-15(14)2)13-19(24)21-10-4-3-6-16(21)8-9-17-7-5-11-25-17/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3
• InChIKey: IUVWCYBUZOVIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.5828495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7214394
• LogD (pH = 7.4): 2.7214394
• Log P: 2.7214394
• 摩尔折射率: 100.2161 cm^3
• 极化性: 38.061775 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5