N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 517375
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(cnn1CCCC)C)NC(=O)CC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)CC1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C19H34N4O/c1-7-8-9-23-17(14(2)13-20-23)21-16(24)10-15-11-18(3,4)22-19(5,6)12-15/h13,15,22H,7-12H2,1-6H3,(H,21,24)
• InChIKey: CNWOVBJRVIQTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.157821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019054718
• LogD (pH = 7.4): 0.44207206
• Log P: 3.2519104
• 摩尔折射率: 111.1132 cm^3
• 极化性: 38.43994 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.37
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6