2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

• ChemBase编号: 587894
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(cn(nc1)C)C(NC(=O)Cc1nc(sc1)SCC)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C14H20N4OS2/c1-4-12(10-7-15-18(3)8-10)17-13(19)6-11-9-21-14(16-11)20-5-2/h7-9,12H,4-6H2,1-3H3,(H,17,19)
• InChIKey: MELJSRRLWNOUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.667799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.729205
• LogD (pH = 7.4): 2.729297
• Log P: 2.7292984
• 摩尔折射率: 98.4097 cm^3
• 极化性: 33.464005 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7