methyl 5-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 429196
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nc(n[nH]1)c1ccncc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H17N7O3/c1-27-17(26)13-8-12-10-23(6-7-24(12)22-13)15(25)9-14-19-16(21-20-14)11-2-4-18-5-3-11/h2-5,8H,6-7,9-10H2,1H3,(H,19,20,21)
• InChIKey: FFMDLLADGSOPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.09074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2898552
• LogD (pH = 7.4): 0.21401933
• Log P: 0.2921164
• 摩尔折射率: 117.6519 cm^3
• 极化性: 36.23022 Å^3
• 极化表面积: 118.89 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 5