methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 844075
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3OCCc3ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C17H17N3O4/c1-23-17(22)14-9-12-10-19(6-7-20(12)18-14)16(21)13-4-2-3-11-5-8-24-15(11)13/h2-4,9H,5-8,10H2,1H3
• InChIKey: ZLGNYLWUABBJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-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): 1.2435919
• LogD (pH = 7.4): 1.2435921
• Log P: 1.2435921
• 摩尔折射率: 97.7804 cm^3
• 极化性: 32.41326 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3