N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 316476
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1(nc(ccc1=O)C)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C16H16N4O2S2/c1-11-5-6-14(21)20(18-11)9-15(22)19(2)8-12-10-24-16(17-12)13-4-3-7-23-13/h3-7,10H,8-9H2,1-2H3
• InChIKey: ACMSMJFDMWCVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-6-oxopyridazin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5871935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3118013
• LogD (pH = 7.4): 1.3118271
• Log P: 1.3118273
• 摩尔折射率: 104.3246 cm^3
• 极化性: 35.85692 Å^3
• 极化表面积: 65.87 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: 0.67
• LOG S: -2.4
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5