2-(5-acetylthiophen-3-yl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 700650
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1cc(sc1)C(=O)C)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-6-18(7-14-17-16-11(3)19(9)14)15(21)5-12-4-13(10(2)20)22-8-12/h4,8-9H,5-7H2,1-3H3
• InChIKey: VVMSVJVPHMSLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}ethanone
• 别名: 1-{4-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03197213
• LogD (pH = 7.4): 0.032435358
• Log P: 0.032441277
• 摩尔折射率: 85.1717 cm^3
• 极化性: 31.617682 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.72
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3