1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 718493
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)C1CCN(c2nccc(C#N)c2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1nccc(c1)C#N)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)11-21-18(26)16-12-25(23-22-16)15-4-7-24(8-5-15)17-9-14(10-19)3-6-20-17/h3,6,9,12-13,15H,4-5,7-8,11H2,1-2H3,(H,21,26)
• InChIKey: CIZPEYHJWJLURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8753142
• LogD (pH = 7.4): 1.8754867
• Log P: 1.8755075
• 摩尔折射率: 110.4935 cm^3
• 极化性: 36.568104 Å^3
• 极化表面积: 99.73 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.45
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 5