2-[4-(3-cyano-6-methylpyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 483306
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(c2nc(ccc2C#N)C)cn(nc1)CC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ncc(c1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H18N8O/c1-3-6-24-10-15(22-23-24)21-16(26)11-25-9-14(8-19-25)17-13(7-18)5-4-12(2)20-17/h4-5,8-10H,3,6,11H2,1-2H3,(H,21,26)
• InChIKey: WHHDFRBPICQJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyano-6-methylpyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(3-cyano-6-methylpyridin-2-yl)pyrazol-1-yl]-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(3-cyano-6-methylpyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.84346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6369898
• LogD (pH = 7.4): 1.6368836
• Log P: 1.6370327
• 摩尔折射率: 119.0902 cm^3
• 极化性: 36.661274 Å^3
• 极化表面积: 114.31 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: 0.92
• LOG S: -2.81
• 极化表面积: 114.31 Å^2
• 可自由旋转的化学键: 6