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

• ChemBase编号: 496322
• 分子式: C25H21ClF3N5OS2
• 平均质量: 564.0453496
• 单一同位素质量: 563.08281466
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)CSc1ncccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C)CSc1ccccn1
• InChI: InChI=1S/C25H21ClF3N5OS2/c1-16(31-21(35)15-36-22-10-2-3-11-30-22)23-32-33-24(34(23)20-9-5-8-19(26)13-20)37-14-17-6-4-7-18(12-17)25(27,28)29/h2-13,16H,14-15H2,1H3,(H,31,35)
• InChIKey: QWNJQQPHWXMCQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.863613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.142943
• LogD (pH = 7.4): 6.145754
• Log P: 6.145803
• 摩尔折射率: 154.1952 cm^3
• 极化性: 54.256298 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -9.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9