N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 428991
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ncc1)C)C(NC(=O)COc1ccc(C(=O)CC)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-15(16-10-11-19-21(16)3)20-18(23)12-24-14-8-6-13(7-9-14)17(22)5-2/h6-11,15H,4-5,12H2,1-3H3,(H,20,23)
• InChIKey: CVIWHXDSRUHZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.550599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.979804
• LogD (pH = 7.4): 1.9799024
• Log P: 1.9799064
• 摩尔折射率: 102.6907 cm^3
• 极化性: 35.16485 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8