methyl 5-[2-(6-chloropyridin-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 400231
• 分子式: C15H15ClN4O3
• 平均质量: 334.7576
• 单一同位素质量: 334.08326804
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1cnc(Cl)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H15ClN4O3/c1-23-15(22)12-7-11-9-19(4-5-20(11)18-12)14(21)6-10-2-3-13(16)17-8-10/h2-3,7-8H,4-6,9H2,1H3
• InChIKey: RIZXPYWKQNJWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(6-chloropyridin-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(6-chloropyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6-chloropyridin-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9480795
• LogD (pH = 7.4): 0.94808954
• Log P: 0.9480897
• 摩尔折射率: 95.7682 cm^3
• 极化性: 31.989313 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4