5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 786501
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N8O/c1-2-25-17(21-13-22-25)12-24-7-8-26-15(11-24)9-16(23-26)18(27)20-10-14-5-3-4-6-19-14/h3-6,9,13H,2,7-8,10-12H2,1H3,(H,20,27)
• InChIKey: LJFSIRKZFOXIMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.009206414
• LogD (pH = 7.4): 0.034872625
• Log P: 0.035206027
• 摩尔折射率: 123.7149 cm^3
• 极化性: 37.749245 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -0.93
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6