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

• ChemBase编号: 755966
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CN1C(=O)CCCCCCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)CN1CCCCCCCC1=O)C
• InChI: InChI=1S/C18H30N4O2/c1-15-13-16(2)22(19-15)12-11-20(3)18(24)14-21-10-8-6-4-5-7-9-17(21)23/h13H,4-12,14H2,1-3H3
• InChIKey: NCYSDDYMTAFBNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.496746
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0982677
• LogD (pH = 7.4): 1.101209
• Log P: 1.1012467
• 摩尔折射率: 105.9924 cm^3
• 极化性: 36.298744 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5