methyl 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 595275
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H19N3O5/c1-18(2,24)7-6-13-4-5-15(26-13)16(22)20-8-9-21-12(11-20)10-14(19-21)17(23)25-3/h4-5,10,24H,8-9,11H2,1-3H3
• InChIKey: PLNIWPQMHRTWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.583844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74526834
• LogD (pH = 7.4): 0.7452683
• Log P: 0.7452686
• 摩尔折射率: 101.7808 cm^3
• 极化性: 34.512356 Å^3
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 5