2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 729156
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H19N5OS2/c1-2-21-14-17-11(9-22-14)6-13(20)16-7-10-5-12-8-15-3-4-19(12)18-10/h5,9,15H,2-4,6-8H2,1H3,(H,16,20)
• InChIKey: TUIUAGGOBKTVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.370185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9164569
• LogD (pH = 7.4): 0.75188714
• Log P: 1.1784979
• 摩尔折射率: 100.1012 cm^3
• 极化性: 34.273117 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.59
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6