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

• ChemBase编号: 562697
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H16N4OS/c18-13(7-12-2-1-5-19-12)15-8-10-6-11-9-14-3-4-17(11)16-10/h1-2,5-6,14H,3-4,7-9H2,(H,15,18)
• InChIKey: HTNRZGSXAGNGQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6136987
• LogD (pH = 7.4): 0.054628793
• Log P: 0.481239
• 摩尔折射率: 85.1247 cm^3
• 极化性: 28.37413 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4