4-({5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one

• ChemBase编号: 378799
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCN(C(=O)Cc1sccc1)C2
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c23-16-12-20(4-3-18-16)10-13-8-14-11-21(5-6-22(14)19-13)17(24)9-15-2-1-7-25-15/h1-2,7-8H,3-6,9-12H2,(H,18,23)
• InChIKey: GLHYRCHIBDFJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• 别名: 4-{[5-(2-thienylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.916327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2333237
• LogD (pH = 7.4): -0.18943475
• Log P: -0.18884517
• 摩尔折射率: 106.1506 cm^3
• 极化性: 36.330578 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4