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

• ChemBase编号: 409092
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CC(=O)NCc1cc2n(n1)CCN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N4O2S/c1-11(21)16-5-13(10-23-16)8-19-3-4-20-15(9-19)6-14(18-20)7-17-12(2)22/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,22)
• InChIKey: HQEBUTHCOPKVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(5-acetyl-3-thienyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.601923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21689595
• LogD (pH = 7.4): 0.31073016
• Log P: 0.31206775
• 摩尔折射率: 100.7129 cm^3
• 极化性: 33.97904 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5