methyl 5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 833068
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)C3OCCC3)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H26N4O4/c1-25-18(24)15-11-14-12-21(8-9-22(14)19-15)13-4-6-20(7-5-13)17(23)16-3-2-10-26-16/h11,13,16H,2-10,12H2,1H3
• InChIKey: NRYLQAUXQHXYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 19.952456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0190818
• LogD (pH = 7.4): -0.06872733
• Log P: -0.022361213
• 摩尔折射率: 106.5279 cm^3
• 极化性: 36.741016 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4