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

• ChemBase编号: 360204
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ncc1)C)C(NC(=O)COc1c(c(ccc1)C)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C17H23N3O2/c1-5-14(15-9-10-18-20(15)4)19-17(21)11-22-16-8-6-7-12(2)13(16)3/h6-10,14H,5,11H2,1-4H3,(H,19,21)
• InChIKey: XJRCKOKZWWIEHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7484634
• LogD (pH = 7.4): 2.7485638
• Log P: 2.748566
• 摩尔折射率: 97.7434 cm^3
• 极化性: 33.1103 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6