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

• ChemBase编号: 474913
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N8O/c1-24-7-8-25-13(11-24)9-14(23-25)17(26)19-6-4-15-20-16(22-21-15)12-3-2-5-18-10-12/h2-3,5,9-10H,4,6-8,11H2,1H3,(H,19,26)(H,20,21,22)
• InChIKey: ZTJXBDJUMSCKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9882917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27728704
• LogD (pH = 7.4): 0.110892415
• Log P: 0.21933103
• 摩尔折射率: 119.7704 cm^3
• 极化性: 36.66258 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.69
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5