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

• ChemBase编号: 568989
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(cc(cc1)OC)C)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-14-8-6-7-9-21(14)26-17(4)19(13-23-26)16(3)24-22(27)25-20-11-10-18(28-5)12-15(20)2/h6-13,16H,1-5H3,(H2,24,25,27)
• InChIKey: GUURZQMMAYOUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3965926
• LogD (pH = 7.4): 4.396685
• Log P: 4.396686
• 摩尔折射率: 113.5828 cm^3
• 极化性: 42.663845 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.12
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4