3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-fluorophenoxy)ethyl]-1-(2-methoxyethyl)urea

• ChemBase编号: 705012
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cn(nc1C)C)CCOc1ccccc1F
• InChI: InChI=1S/C17H23FN4O3/c1-13-15(12-21(2)20-13)19-17(23)22(8-10-24-3)9-11-25-16-7-5-4-6-14(16)18/h4-7,12H,8-11H2,1-3H3,(H,19,23)
• InChIKey: PQBUXADLQZUXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.6237003
• Log P: 1.623769
• 摩尔折射率: 104.6981 cm^3
• 极化性: 34.746998 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
• Acid pKa: 11.197294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6235293

Provided by Chembridge

• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1