2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one

• ChemBase编号: 96717
• 分子式: C22H14ClF3N4OS
• 平均质量: 474.8859696
• 单一同位素质量: 474.05289443
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)c1ccccc1)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCC(=O)c1ccccc1
• InChI: InChI=1S/C22H14ClF3N4OS/c23-19-10-9-15(12-27-19)20-28-29-21(32-13-18(31)14-5-2-1-3-6-14)30(20)17-8-4-7-16(11-17)22(24,25)26/h1-12H,13H2
• InChIKey: PACJOYRYZWEXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethan-1-one
• IUPAC传统名: 2-{[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
• 别名: 2-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-1-phenylethan-1-one

登记号

• MDL号: MFCD00275136
• PubChem SID: 162083366
• PubChem CID: 2781966

理论计算性质

• Acid pKa: 14.587877
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.903781
• LogD (pH = 7.4): 4.9037995
• Log P: 4.9038
• 摩尔折射率: 141.2886 cm^3
• 极化性: 45.242073 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true