N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 748567
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)CN1C(=O)CCCCCCC1)C
• Canonical SMILES: Cc1nn(c(c1)CN(C(=O)CN1CCCCCCCC1=O)C)C
• InChI: InChI=1S/C17H28N4O2/c1-14-11-15(20(3)18-14)12-19(2)17(23)13-21-10-8-6-4-5-7-9-16(21)22/h11H,4-10,12-13H2,1-3H3
• InChIKey: HPTPPUWDYTXAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.45237
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7435922
• LogD (pH = 7.4): 0.74442804
• Log P: 0.7444387
• 摩尔折射率: 101.2438 cm^3
• 极化性: 34.457115 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4