N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 819203
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(cc([nH]1)CN(C(=O)COc1cnccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)COc1cccnc1
• InChI: InChI=1S/C16H22N4O2/c1-16(2,3)14-8-12(18-19-14)10-20(4)15(21)11-22-13-6-5-7-17-9-13/h5-9H,10-11H2,1-4H3,(H,18,19)
• InChIKey: USTGFQQGOPILKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.410404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5296377
• LogD (pH = 7.4): 1.5949444
• Log P: 1.5958598
• 摩尔折射率: 84.5359 cm^3
• 极化性: 32.37418 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6