N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 550560
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c1-12(16-17-5-8-24-16)19(2)15(23)11-21-14(22)9-13(10-18-21)20-6-3-4-7-20/h5,8-10,12H,3-4,6-7,11H2,1-2H3
• InChIKey: SFYCLNDXLGFAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.549753
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15154596
• LogD (pH = 7.4): 0.15171118
• Log P: 0.1517133
• 摩尔折射率: 93.4349 cm^3
• 极化性: 34.69838 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5