N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 670740
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C15H22N6O3/c1-10(2)20-5-6-21-12(9-20)8-13(17-21)14(22)16-4-7-23-15-11(3)18-24-19-15/h8,10H,4-7,9H2,1-3H3,(H,16,22)
• InChIKey: COJFMTDKKOGRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6155973
• LogD (pH = 7.4): 0.24688797
• Log P: 0.28325108
• 摩尔折射率: 100.0109 cm^3
• 极化性: 32.692863 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.99
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6