4-[5-(5-ethoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine

• ChemBase编号: 512732
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)OCC)CC2)C(=O)N1CCOCC1
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H22N4O5/c1-2-26-16-4-3-15(27-16)18(24)21-5-6-22-13(12-21)11-14(19-22)17(23)20-7-9-25-10-8-20/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: XUMWZSBPRTYCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-ethoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-ethoxyfuran-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]morpholine
• 别名: 5-(5-ethoxy-2-furoyl)-2-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.013936644
• LogD (pH = 7.4): -0.013935773
• Log P: -0.0139357615
• 摩尔折射率: 106.7846 cm^3
• 极化性: 35.922997 Å^3
• 极化表面积: 90.04 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: 0.2
• LOG S: -3.41
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4