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

• ChemBase编号: 466285
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H19N7O2/c1-22-6-7-24-13(10-22)8-14(20-24)17(25)23(2)11-15-19-16(21-26-15)12-4-3-5-18-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
• InChIKey: HMDHIOLTCJUHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0733437
• LogD (pH = 7.4): 0.40892968
• Log P: 0.4202047
• 摩尔折射率: 117.7223 cm^3
• 极化性: 35.872185 Å^3
• 极化表面积: 93.18 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: 0
• Log P: -0.7
• LOG S: -2.49
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 4