N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)acetamide

• ChemBase编号: 386698
• 分子式: C20H19F3N4O2S
• 平均质量: 436.4506696
• 单一同位素质量: 436.11808153
• SMILES: n1(c(nnc1CNC(=O)C)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C20H19F3N4O2S/c1-14(28)24-13-18-25-26-19(30-11-10-29-17-8-3-2-4-9-17)27(18)16-7-5-6-15(12-16)20(21,22)23/h2-9,12H,10-11,13H2,1H3,(H,24,28)
• InChIKey: BGFUHKDCUVQEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: N-({5-[(2-phenoxyethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Log P: 3.36842
• 摩尔折射率: 120.4281 cm^3
• 极化性: 41.337097 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.747758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3684053
• LogD (pH = 7.4): 3.3684025

Provided by Chembridge

• Log P: 2.66
• LOG S: -6.09
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1