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

• ChemBase编号: 447490
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NC(=O)C(C)C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccccc1NC(=O)C(C)C
• InChI: InChI=1S/C19H22N4O4/c1-12(2)17(24)20-15-7-5-4-6-14(15)18(25)22-8-9-23-13(11-22)10-16(21-23)19(26)27-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: BOYBWWUNBYOATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.492607
• LogD (pH = 7.4): 2.4926045
• Log P: 2.4926074
• 摩尔折射率: 112.072 cm^3
• 极化性: 37.412727 Å^3
• 极化表面积: 93.53 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: 1.82
• LOG S: -3.45
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5