2-[4-methyl-2-(3-methyl-1H-pyrazol-1-yl)phenoxy]acetamide

• ChemBase编号: 511670
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1(nc(cc1)C)c1c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1n1ccc(n1)C)C
• InChI: InChI=1S/C13H15N3O2/c1-9-3-4-12(18-8-13(14)17)11(7-9)16-6-5-10(2)15-16/h3-7H,8H2,1-2H3,(H2,14,17)
• InChIKey: NYWYEGQSPADZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(3-methyl-1H-pyrazol-1-yl)phenoxy]acetamide
• IUPAC传统名: 2-[4-methyl-2-(3-methylpyrazol-1-yl)phenoxy]acetamide
• 别名: 2-[4-methyl-2-(3-methyl-1H-pyrazol-1-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.591133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2168084
• LogD (pH = 7.4): 1.2172201
• Log P: 1.2172253
• 摩尔折射率: 68.4224 cm^3
• 极化性: 26.501005 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.44
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4