5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 391210
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(OC)ccc1)O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c1-29-18-9-5-8-16(19(18)26)21(28)24-10-11-25-15(13-24)12-17(23-25)20(27)22-14-6-3-2-4-7-14/h2-9,12,26H,10-11,13H2,1H3,(H,22,27)
• InChIKey: XGRVYLWZBUXZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.710526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8382804
• LogD (pH = 7.4): 2.817974
• Log P: 2.838546
• 摩尔折射率: 119.9599 cm^3
• 极化性: 40.135685 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4