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

• ChemBase编号: 544885
• 分子式: C18H19N5O2S2
• 平均质量: 401.50576
• 单一同位素质量: 401.09801687
• SMILES: c1(nc(cs1)CNC(=O)COc1nnc(N2CCCC2)cc1)c1sccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cccs1)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S2/c24-16(19-10-13-12-27-18(20-13)14-4-3-9-26-14)11-25-17-6-5-15(21-22-17)23-7-1-2-8-23/h3-6,9,12H,1-2,7-8,10-11H2,(H,19,24)
• InChIKey: DYACNYKKVJNKNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.512157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.481622
• LogD (pH = 7.4): 2.4822505
• Log P: 2.4822614
• 摩尔折射率: 116.918 cm^3
• 极化性: 40.11442 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.52
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7