6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid

• ChemBase编号: 466096
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: c1(nn2c(c1)CN(c1nc(C(=O)O)cnc1)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1cncc(n1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C16H18N6O4/c23-15(20-3-5-26-6-4-20)12-7-11-10-21(1-2-22(11)19-12)14-9-17-8-13(18-14)16(24)25/h7-9H,1-6,10H2,(H,24,25)
• InChIKey: AGAWCMUKKUGOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[2-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine-2-carboxylic acid
• 别名: 6-[2-(morpholin-4-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.175945
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7004949
• LogD (pH = 7.4): -3.405732
• Log P: -0.35001275
• 摩尔折射率: 102.3693 cm^3
• 极化性: 33.494263 Å^3
• 极化表面积: 113.68 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.36
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 3