3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 543490
• 分子式: C13H13F3N4O2S
• 平均质量: 346.3281296
• 单一同位素质量: 346.07113134
• SMILES: n1nc(sc1CNC(=O)Nc1ccc(OC(F)(F)F)cc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2S/c1-2-10-19-20-11(23-10)7-17-12(21)18-8-3-5-9(6-4-8)22-13(14,15)16/h3-6H,2,7H2,1H3,(H2,17,18,21)
• InChIKey: CBEQQRHEXXOOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[4-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.869989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9284828
• LogD (pH = 7.4): 2.9284844
• Log P: 2.9284844
• 摩尔折射率: 75.9031 cm^3
• 极化性: 28.547451 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6