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

• ChemBase编号: 597178
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(C(=O)C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C17H17N3O4/c1-11(21)13-5-3-4-6-14(13)16(22)19-7-8-20-12(10-19)9-15(18-20)17(23)24-2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: NJJUAGBUJLZCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4781275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91902214
• LogD (pH = 7.4): 0.9190224
• Log P: 0.9190224
• 摩尔折射率: 98.4104 cm^3
• 极化性: 32.588043 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4