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

• ChemBase编号: 622984
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C15H22N4O4/c1-22-15(21)13-10-12-11-17(7-8-19(12)16-13)14(20)4-6-18-5-2-3-9-23-18/h10H,2-9,11H2,1H3
• InChIKey: CYZXOCXLDWBIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.34543386
• Log P: -0.34542584
• 摩尔折射率: 93.9587 cm^3
• 极化性: 32.04232 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3460625

Provided by Chembridge

• Log P: 0.72
• LOG S: -2.17
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0