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

• ChemBase编号: 521277
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c(O)cccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C21H20N4O3/c26-19-9-5-4-6-15(19)12-20(27)24-10-11-25-17(14-24)13-18(23-25)21(28)22-16-7-2-1-3-8-16/h1-9,13,26H,10-12,14H2,(H,22,28)
• InChIKey: ZSWINJOAXPAEPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.285867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3263116
• LogD (pH = 7.4): 2.3208048
• Log P: 2.3263829
• 摩尔折射率: 117.5481 cm^3
• 极化性: 39.64653 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.65
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4