3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 788513
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(OC(F)(F)F)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O3/c1-22-13(6-7-19-22)12(9-24-2)21-14(23)20-10-4-3-5-11(8-10)25-15(16,17)18/h3-8,12H,9H2,1-2H3,(H2,20,21,23)
• InChIKey: JWKFCXGVTZFALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[3-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.041158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6172235
• LogD (pH = 7.4): 2.617322
• Log P: 2.617324
• 摩尔折射率: 91.6719 cm^3
• 极化性: 30.868921 Å^3
• 极化表面积: 77.41 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: 2.21
• LOG S: -3.7
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7