N-cyclooctyl-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide

• ChemBase编号: 392597
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1[nH]c(cc1CNCC(=O)NC1CCCCCCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H28N4O2/c1-22-12-15-9-14(19-20-15)10-17-11-16(21)18-13-7-5-3-2-4-6-8-13/h9,13,17H,2-8,10-12H2,1H3,(H,18,21)(H,19,20)
• InChIKey: VFRSOYAYFOYXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-cyclooctyl-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide
• 别名: N-cyclooctyl-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.78386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.086198956
• LogD (pH = 7.4): 1.1838981
• Log P: 1.2961531
• 摩尔折射率: 86.9355 cm^3
• 极化性: 33.773117 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7