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

• ChemBase编号: 778720
• 分子式: C13H12F4N4OS
• 平均质量: 348.3191928
• 单一同位素质量: 348.0667949
• SMILES: n1nc(sc1CNC(=O)Nc1cc(C(F)(F)F)cc(c1)F)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F4N4OS/c1-2-10-20-21-11(23-10)6-18-12(22)19-9-4-7(13(15,16)17)3-8(14)5-9/h3-5H,2,6H2,1H3,(H2,18,19,22)
• InChIKey: HZTQZDMRYRADIQ-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-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[3-fluoro-5-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.778774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5179214
• LogD (pH = 7.4): 2.5179217
• Log P: 2.5179234
• 摩尔折射率: 79.0229 cm^3
• 极化性: 27.6338 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.53
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5