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

• ChemBase编号: 629504
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cn(nc1)Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cnn(c1)Cc1ccccc1F)Cc1onc(n1)CC
• InChI: InChI=1S/C18H21FN6O2/c1-3-16-22-17(27-23-16)12-24(4-2)18(26)21-14-9-20-25(11-14)10-13-7-5-6-8-15(13)19/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,26)
• InChIKey: DPLRYVOLFRTISO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.279086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9429314
• LogD (pH = 7.4): 2.9428945
• Log P: 2.94295
• 摩尔折射率: 111.6791 cm^3
• 极化性: 36.261055 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7