methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 664948
• 分子式: C14H16N4O5
• 平均质量: 320.30064
• 单一同位素质量: 320.11206963
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc(no1)O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C14H16N4O5/c1-22-14(21)11-6-9-8-17(4-5-18(9)15-11)13(20)3-2-10-7-12(19)16-23-10/h6-7H,2-5,8H2,1H3,(H,16,19)
• InChIKey: GFAMODMAAJLDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08036662
• LogD (pH = 7.4): -1.1301551
• Log P: 0.20564021
• 摩尔折射率: 90.4279 cm^3
• 极化性: 29.487444 Å^3
• 极化表面积: 110.69 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: 7
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.31
• 极化表面积: 110.69 Å^2
• 可自由旋转的化学键: 5