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

• ChemBase编号: 577441
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1ccc(cc1)OCC)CC2)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H20N4O4/c1-3-25-14-6-4-12(5-7-14)18-17(23)20-8-9-21-13(11-20)10-15(19-21)16(22)24-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,23)
• InChIKey: NXHVOJNTNLEXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-ethoxyphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-ethoxyphenyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(4-ethoxyphenyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.978213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.614036
• LogD (pH = 7.4): 1.614036
• Log P: 1.6140361
• 摩尔折射率: 103.6807 cm^3
• 极化性: 34.55256 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5