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

• ChemBase编号: 389214
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(noc1C(NC(=O)c1nn2c(c1)CN(CC2)C)C)c1ncccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H19N7O2/c1-11(17-20-15(22-26-17)13-5-3-4-6-18-13)19-16(25)14-9-12-10-23(2)7-8-24(12)21-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,25)
• InChIKey: OQSUKNHVSJZEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[1-(3-pyridin-2-yl-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: 13.704204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6079296
• LogD (pH = 7.4): 1.085005
• Log P: 1.0962268
• 摩尔折射率: 116.9475 cm^3
• 极化性: 35.879948 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: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.01
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4