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

• ChemBase编号: 834095
• 分子式: C21H18ClF3N4O2S
• 平均质量: 482.9064296
• 单一同位素质量: 482.07910918
• SMILES: n1(c(nnc1CNC(=O)c1ccc(C(F)(F)F)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)C(F)(F)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H18ClF3N4O2S/c1-13(22)12-32-20-28-27-18(29(20)16-7-9-17(31-2)10-8-16)11-26-19(30)14-3-5-15(6-4-14)21(23,24)25/h3-10H,1,11-12H2,2H3,(H,26,30)
• InChIKey: NEHRKVTVGUQIDL-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)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-4-(trifluoromethyl)benzamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.546207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3888726
• LogD (pH = 7.4): 4.3888865
• Log P: 4.3888865
• 摩尔折射率: 130.8885 cm^3
• 极化性: 44.60609 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -7.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7