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

• ChemBase编号: 574250
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)ncoc1CC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ncoc1CC
• InChI: InChI=1S/C14H16N4O4/c1-3-11-12(15-8-22-11)13(19)17-4-5-18-9(7-17)6-10(16-18)14(20)21-2/h6,8H,3-5,7H2,1-2H3
• InChIKey: FBKKTRWPNQLCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(5-ethyl-1,3-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-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): 0.4112001
• LogD (pH = 7.4): 0.4112003
• Log P: 0.4112003
• 摩尔折射率: 88.0187 cm^3
• 极化性: 28.548267 Å^3
• 极化表面积: 90.46 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: 0.37
• LOG S: -1.73
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4