2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 537969
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nccc1)c1ccc(CN(C(=O)COc2c(nc(cc2)C)CC)C)cc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-19-20(11-6-16(2)23-19)27-15-21(26)24(3)14-17-7-9-18(10-8-17)25-13-5-12-22-25/h5-13H,4,14-15H2,1-3H3
• InChIKey: MESLJCNHIFUEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.571314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8748555
• LogD (pH = 7.4): 2.4724839
• Log P: 2.4898627
• 摩尔折射率: 104.8487 cm^3
• 极化性: 40.721306 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7