N-phenyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 559332
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1noc(c1)C(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H21N5O3/c1-13(2)18-11-17(23-28-18)20(27)24-8-9-25-15(12-24)10-16(22-25)19(26)21-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: LGQLFBJNDUIRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-isopropyl-1,2-oxazole-3-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-isopropylisoxazol-3-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4872346
• LogD (pH = 7.4): 2.487232
• Log P: 2.487235
• 摩尔折射率: 116.7311 cm^3
• 极化性: 38.46535 Å^3
• 极化表面积: 93.26 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: 1
• Log P: 1.9
• LOG S: -3.59
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4