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

• ChemBase编号: 673223
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NC(c1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1nn2c(c1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C16H22N6O3/c1-4-5-14-18-16(25-20-14)10(2)17-15(24)13-8-12-9-21(11(3)23)6-7-22(12)19-13/h8,10H,4-7,9H2,1-3H3,(H,17,24)
• InChIKey: AAFLNKJZYFNWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48182625
• LogD (pH = 7.4): 0.48182702
• Log P: 0.48182723
• 摩尔折射率: 102.1888 cm^3
• 极化性: 33.625027 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5