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

• ChemBase编号: 654056
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)CN(C(=O)COc1c(nc(cc1)C)CC)C)c1ccccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-19-20(11-10-16(2)23-19)27-15-21(26)24(3)13-17-12-22-25(14-17)18-8-6-5-7-9-18/h5-12,14H,4,13,15H2,1-3H3
• InChIKey: DTKUMGCUFQHXPW-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-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.8487 cm^3
• 极化性: 40.721867 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
• Acid pKa: 16.570345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8748813
• LogD (pH = 7.4): 2.472484
• Log P: 2.4898627