ethyl 6-[2-(methoxycarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate

• ChemBase编号: 678950
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nn2c(c1)CN(c1ncc(C(=O)OCC)cc1)CC2)C(=O)OC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H18N4O4/c1-3-24-15(21)11-4-5-14(17-9-11)19-6-7-20-12(10-19)8-13(18-20)16(22)23-2/h4-5,8-9H,3,6-7,10H2,1-2H3
• InChIKey: ARURSEXFSNOZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[2-(methoxycarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[2-(methoxycarbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyridine-3-carboxylate
• 别名: methyl 5-[5-(ethoxycarbonyl)pyridin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8730443
• LogD (pH = 7.4): 1.9080303
• Log P: 1.9084964
• 摩尔折射率: 98.4949 cm^3
• 极化性: 32.468353 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.57
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6