3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)urea

• ChemBase编号: 758743
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(n(nc1)C)C)NC(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cnn(c1C)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H26N4O3/c1-5-25-16-8-6-15(7-9-16)13-22(10-11-24-4)18(23)20-17-12-19-21(3)14(17)2/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,23)
• InChIKey: JXTHPVRYRUNYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)urea
• IUPAC传统名: 3-(1,5-dimethylpyrazol-4-yl)-1-[(4-ethoxyphenyl)methyl]-1-(2-methoxyethyl)urea
• 别名: N'-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(4-ethoxybenzyl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 11.388546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.828751
• LogD (pH = 7.4): 1.8287753
• Log P: 1.8288184
• 摩尔折射率: 110.3121 cm^3
• 极化性: 36.8591 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8