2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 816924
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(NC(=O)COc2c(nc(cc2)C)CC)ccn1)C(C(C)C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-6-15-16(8-7-13(4)20-15)24-11-18(23)21-17-9-10-19-22(17)14(5)12(2)3/h7-10,12,14H,6,11H2,1-5H3,(H,21,23)
• InChIKey: XGUXYQMDDXGEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.446474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0364804
• LogD (pH = 7.4): 2.6341102
• Log P: 2.6514928
• 摩尔折射率: 104.8558 cm^3
• 极化性: 35.89403 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7