2-methyl-6-[2-(thiophen-2-yl)azetidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 714129
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C13H13N3O2S/c1-15-12(17)5-4-9(14-15)13(18)16-7-6-10(16)11-3-2-8-19-11/h2-5,8,10H,6-7H2,1H3
• InChIKey: CSXJEUJENSCKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(thiophen-2-yl)azetidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1123384
• LogD (pH = 7.4): 1.1123384
• Log P: 1.1123384
• 摩尔折射率: 72.8137 cm^3
• 极化性: 27.05862 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.63
• LOG S: -1.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2