2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 339561
• 分子式: C23H23N7O2S2
• 平均质量: 493.60442
• 单一同位素质量: 493.13546501
• SMILES: c1(nc(cs1)CNC(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)c1sccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cccs1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H23N7O2S2/c31-21(25-14-17-16-34-23(26-17)18-4-3-13-33-18)15-32-22-7-6-20(27-28-22)30-11-9-29(10-12-30)19-5-1-2-8-24-19/h1-8,13,16H,9-12,14-15H2,(H,25,31)
• InChIKey: ZIEFDSXGBOWMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.511692
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.323839
• LogD (pH = 7.4): 3.1495407
• Log P: 3.1914887
• 摩尔折射率: 144.0822 cm^3
• 极化性: 49.94176 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -7.12
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8