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

• ChemBase编号: 406321
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cn(nc1)Cc1cc(F)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cnn(c1)Cc1cccc(c1)F)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H21FN6O2/c1-3-16-22-23-17(27-16)12-24(4-2)18(26)21-15-9-20-25(11-15)10-13-6-5-7-14(19)8-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,21,26)
• InChIKey: SIBNDEBBUOYCDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.27917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5792669
• LogD (pH = 7.4): 1.579231
• Log P: 1.5792857
• 摩尔折射率: 111.8049 cm^3
• 极化性: 36.260094 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