N-(1-methyl-1H-pyrazol-4-yl)-2-[2-(4-methylpentyl)morpholin-4-yl]acetamide

• ChemBase编号: 544086
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)CC(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)5-4-6-15-11-20(7-8-22-15)12-16(21)18-14-9-17-19(3)10-14/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,18,21)
• InChIKey: JXEBJNZVGFZLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-[2-(4-methylpentyl)morpholin-4-yl]acetamide
• IUPAC传统名: 2-[2-(4-methylpentyl)morpholin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[2-(4-methylpentyl)-4-morpholinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6696846
• LogD (pH = 7.4): 1.8683707
• Log P: 1.8716367
• 摩尔折射率: 99.6223 cm^3
• 极化性: 33.690662 Å^3
• 极化表面积: 59.39 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: 2.6
• LOG S: -3.67
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7