N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 518410
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cn(nc1)CC)CN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)COc1ccc(cc1)C(=O)CC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-17(22)15-6-8-16(9-7-15)24-13-18(23)20(3)11-14-10-19-21(5-2)12-14/h6-10,12H,4-5,11,13H2,1-3H3
• InChIKey: UHQQIVJSCNWENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.390034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7012167
• LogD (pH = 7.4): 1.701291
• Log P: 1.7012919
• 摩尔折射率: 103.5157 cm^3
• 极化性: 35.16433 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8