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

• ChemBase编号: 384186
• 分子式: C22H20ClF3N4O2S
• 平均质量: 496.9330096
• 单一同位素质量: 496.09475924
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(C(F)(F)F)ccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2cccc(c2)C(F)(F)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H20ClF3N4O2S/c1-14(23)13-33-21-29-28-19(30(21)17-6-8-18(32-2)9-7-17)12-27-20(31)11-15-4-3-5-16(10-15)22(24,25)26/h3-10H,1,11-13H2,2H3,(H,27,31)
• InChIKey: SOKUXFWYFASFFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.349067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3690376
• LogD (pH = 7.4): 4.3690085
• Log P: 4.369052
• 摩尔折射率: 134.9399 cm^3
• 极化性: 46.63158 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.71
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8