N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 775491
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cn(nc1)C)CN(C(=O)COc1cnccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)COc1cccnc1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-12(2)19(10-13-7-17-18(3)9-13)15(20)11-21-14-5-4-6-16-8-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: SEHSKOGGDQXBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.513475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57627106
• LogD (pH = 7.4): 0.6411018
• Log P: 0.6420111
• 摩尔折射率: 90.7479 cm^3
• 极化性: 30.53641 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.21
• LOG S: -2.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6