3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase编号: 632172
• 分子式: C18H21FN6O3
• 平均质量: 388.3961432
• 单一同位素质量: 388.16591678
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)NCCOc1nonc1C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C18H21FN6O3/c1-4-14-15(12-5-7-13(19)8-6-12)16(25(3)22-14)21-18(26)20-9-10-27-17-11(2)23-28-24-17/h5-8H,4,9-10H2,1-3H3,(H2,20,21,26)
• InChIKey: OKEBSRDPQKNYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.198563
• LogD (pH = 7.4): 2.19879
• Log P: 2.1987936
• 摩尔折射率: 113.0499 cm^3
• 极化性: 38.201824 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7