6-{3-oxo-3-[2-(thiophen-2-yl)azetidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 346198
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: N1(C(c2sccc2)CC1)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c18-13-5-3-10(15-16-13)4-6-14(19)17-8-7-11(17)12-2-1-9-20-12/h1-2,9,11H,3-8H2,(H,16,18)
• InChIKey: DNHFUTCTKSPSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[2-(thiophen-2-yl)azetidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[2-(thiophen-2-yl)azetidin-1-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[2-(2-thienyl)-1-azetidinyl]propyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62847996
• LogD (pH = 7.4): 0.62851584
• Log P: 0.628529
• 摩尔折射率: 75.9454 cm^3
• 极化性: 29.13672 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.87
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4