2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 561950
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-5-19-15(2)22-24(16(19)3)14-20(26)23(4)12-17-11-21-25(13-17)18-9-7-6-8-10-18/h6-11,13H,5,12,14H2,1-4H3
• InChIKey: AZTCWZWYMZPQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.616533
• LogD (pH = 7.4): 2.6186843
• Log P: 2.618712
• 摩尔折射率: 115.0193 cm^3
• 极化性: 39.507713 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6