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

• ChemBase编号: 589990
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H20N6O3/c1-4-19(9-14-16-10(2)24-18-14)15(23)13-7-12-8-20(11(3)22)5-6-21(12)17-13/h7H,4-6,8-9H2,1-3H3
• InChIKey: YCVSJCWIUBVLKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5265077
• LogD (pH = 7.4): -0.5265068
• Log P: -0.5265067
• 摩尔折射率: 98.1123 cm^3
• 极化性: 31.802248 Å^3
• 极化表面积: 97.36 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: 6
• 质子供体: 0
• Log P: -1.78
• LOG S: -1.41
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4