methyl 5-(2-phenoxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 502183
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nn2c(c1)CN(C(=O)C(Oc1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C17H19N3O4/c1-12(24-14-6-4-3-5-7-14)16(21)19-8-9-20-13(11-19)10-15(18-20)17(22)23-2/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: UCRIHFRTRDLBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-phenoxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-phenoxypropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2-phenoxypropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 17.21906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5928681
• LogD (pH = 7.4): 1.5928682
• Log P: 1.5928682
• 摩尔折射率: 97.7931 cm^3
• 极化性: 33.412735 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5