N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 413410
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)COc1cnccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)COc1cccnc1)C)CC
• InChI: InChI=1S/C16H22N4O2/c1-4-13(5-2)20-16(12(3)9-18-20)19-15(21)11-22-14-7-6-8-17-10-14/h6-10,13H,4-5,11H2,1-3H3,(H,19,21)
• InChIKey: NKSHBXTWRAXGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.579949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2934706
• LogD (pH = 7.4): 2.3582757
• Log P: 2.3591876
• 摩尔折射率: 96.1395 cm^3
• 极化性: 32.291874 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7