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

• ChemBase编号: 659117
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n3cccc3)ccc1O)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C19H18N4O4/c1-27-19(26)16-11-14-12-22(8-9-23(14)20-16)18(25)15-10-13(4-5-17(15)24)21-6-2-3-7-21/h2-7,10-11,24H,8-9,12H2,1H3
• InChIKey: DNNAHJMWPLVACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.251509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6692514
• LogD (pH = 7.4): 2.6632943
• Log P: 2.6693282
• 摩尔折射率: 119.7409 cm^3
• 极化性: 37.40537 Å^3
• 极化表面积: 89.59 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: 1
• Log P: 2.48
• LOG S: -3.41
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 4