2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 538781
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)COc1c(cc(cc1)Cl)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-14-11-17(22)9-10-20(14)27-13-21(26)24-15(2)19-12-23-25(16(19)3)18-7-5-4-6-8-18/h4-12,15H,13H2,1-3H3,(H,24,26)
• InChIKey: BRBLYVQRHKVWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.884273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2540913
• LogD (pH = 7.4): 4.254183
• Log P: 4.254185
• 摩尔折射率: 107.7135 cm^3
• 极化性: 41.629295 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.06
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6