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

• ChemBase编号: 627869
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(O)cccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccccc1O)Nc1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-18-9-5-4-8-16(18)20(27)23-10-11-24-15(13-23)12-17(22-24)19(26)21-14-6-2-1-3-7-14/h1-9,12,25H,10-11,13H2,(H,21,26)
• InChIKey: IAZXKPMIGJFXNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.17019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9952965
• LogD (pH = 7.4): 2.9286535
• Log P: 2.9962175
• 摩尔折射率: 113.4967 cm^3
• 极化性: 37.5984 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.73
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3