ethyl 2-({methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 344831
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c12n(nc(c1)CN(CCc1nc(on1)C)C)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)CN(CCc1noc(n1)C)C
• InChI: InChI=1S/C16H24N6O3/c1-4-24-16(23)21-7-8-22-14(11-21)9-13(18-22)10-20(3)6-5-15-17-12(2)25-19-15/h9H,4-8,10-11H2,1-3H3
• InChIKey: IWVSMVXGLKTYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-({methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-({methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66707677
• LogD (pH = 7.4): 0.6125138
• Log P: 0.7267103
• 摩尔折射率: 103.956 cm^3
• 极化性: 34.722614 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.71
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7