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

• ChemBase编号: 522255
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C(OC)(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)(C)C
• InChI: InChI=1S/C18H22N4O3/c1-18(2,25-3)17(24)21-9-10-22-14(12-21)11-15(20-22)16(23)19-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)
• InChIKey: DCJWAOHYDYRNJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6230164
• LogD (pH = 7.4): 1.623014
• Log P: 1.6230168
• 摩尔折射率: 106.5059 cm^3
• 极化性: 35.682137 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.06
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4