1-(2,4-dimethoxyphenyl)-3-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}urea

• ChemBase编号: 337483
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(cc(cc1)OC)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H26N4O3/c1-14-8-6-7-9-20(14)26-16(3)18(13-23-26)15(2)24-22(27)25-19-11-10-17(28-4)12-21(19)29-5/h6-13,15H,1-5H3,(H2,24,25,27)
• InChIKey: VFOBHIRZLBRVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-3-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}urea
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-3-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}urea
• 别名: N-(2,4-dimethoxyphenyl)-N'-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.284261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7254999
• LogD (pH = 7.4): 3.725587
• Log P: 3.7255936
• 摩尔折射率: 115.0048 cm^3
• 极化性: 43.41304 Å^3
• 极化表面积: 77.41 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: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.7
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4