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

• ChemBase编号: 757119
• 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)COc1ccccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-20(15-28-18-9-5-2-6-10-18)24-11-12-25-17(14-24)13-19(23-25)21(27)22-16-7-3-1-4-8-16/h1-10,13H,11-12,14-15H2,(H,22,27)
• InChIKey: KZBADICUXPHUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3125114
• LogD (pH = 7.4): 2.3125088
• Log P: 2.312512
• 摩尔折射率: 116.8074 cm^3
• 极化性: 39.72045 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5