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

• ChemBase编号: 844502
• 分子式: C13H17N3O5
• 平均质量: 295.29118
• 单一同位素质量: 295.11682066
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCOC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C1COCCO1
• InChI: InChI=1S/C13H17N3O5/c1-19-13(18)10-6-9-7-15(2-3-16(9)14-10)12(17)11-8-20-4-5-21-11/h6,11H,2-5,7-8H2,1H3
• InChIKey: BNSCANJDORYHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.044718
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67346543
• LogD (pH = 7.4): -0.67346525
• Log P: -0.67346525
• 摩尔折射率: 82.6103 cm^3
• 极化性: 27.61255 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.33
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3