1-[5-(1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine

• ChemBase编号: 862640
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncc[nH]1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H21N7O2/c1-20-4-6-21(7-5-20)15(24)13-10-12-11-22(8-9-23(12)19-13)16(25)14-17-2-3-18-14/h2-3,10H,4-9,11H2,1H3,(H,17,18)
• InChIKey: DCDPWUBKBTUDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[5-(1H-imidazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine
• 别名: 5-(1H-imidazol-2-ylcarbonyl)-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.813155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.217164
• LogD (pH = 7.4): -1.1104838
• Log P: -1.0379152
• 摩尔折射率: 103.3362 cm^3
• 极化性: 34.113644 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.24
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 2