N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 767526
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-14(2)23-25(15(13)3)12-18(26)22-17-6-9-24(10-7-17)19-16(11-20)5-4-8-21-19/h4-5,8,17H,6-7,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: JTJMRUISKXEWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.09756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2878067
• LogD (pH = 7.4): 1.290943
• Log P: 1.2909832
• 摩尔折射率: 112.3751 cm^3
• 极化性: 37.474495 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.32
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4