N-({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 688027
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1ncc(c3nc(no3)C)cc1)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H19N7O2/c1-11-20-17(26-22-11)13-3-4-16(19-8-13)23-5-6-24-15(10-23)7-14(21-24)9-18-12(2)25/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,25)
• InChIKey: UOKHHEYEHLBVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.963479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81933886
• LogD (pH = 7.4): 0.8902553
• Log P: 0.89124244
• 摩尔折射率: 117.8048 cm^3
• 极化性: 35.61663 Å^3
• 极化表面积: 101.97 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: 1
• Log P: -0.66
• LOG S: -2.52
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4