N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-2-yl)acetamide

• ChemBase编号: 524062
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)Cc1ccccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O/c1-11-14(12(2)18-17-11)7-9-19(3)15(20)10-13-6-4-5-8-16-13/h4-6,8H,7,9-10H2,1-3H3,(H,17,18)
• InChIKey: AENGSCHFQIHUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(pyridin-2-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0372028
• LogD (pH = 7.4): 1.067434
• Log P: 1.0678313
• 摩尔折射率: 79.2485 cm^3
• 极化性: 29.767965 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.68
• LOG S: -0.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5