N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 720940
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: n1(c2ncc(c3cn(nc3)CC(=O)Nc3n(ncc3)CC)cc2)cnnc1
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C17H17N9O/c1-2-26-16(5-6-21-26)23-17(27)10-25-9-14(8-22-25)13-3-4-15(18-7-13)24-11-19-20-12-24/h3-9,11-12H,2,10H2,1H3,(H,23,27)
• InChIKey: IJNUJWBKGIULLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-2-{4-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.055644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0114161
• LogD (pH = 7.4): 0.014038934
• Log P: 0.014073397
• 摩尔折射率: 133.686 cm^3
• 极化性: 37.62465 Å^3
• 极化表面积: 108.34 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: -0.59
• LOG S: -2.66
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 6