N-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 851132
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(c(c1)CNCCNC(=O)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H26N4O/c1-16-9-10-17(2)21(13-16)26-15-20(14-23-11-12-24-18(3)27)22(25-26)19-7-5-4-6-8-19/h4-10,13,15,23H,11-12,14H2,1-3H3,(H,24,27)
• InChIKey: BVPXCALMMYOICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.757174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73844415
• LogD (pH = 7.4): 2.3055098
• Log P: 3.6991944
• 摩尔折射率: 109.9079 cm^3
• 极化性: 43.903446 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.73
• LOG S: -4.37
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7