N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 413930
• 分子式: C21H20ClF3N4O4S2
• 平均质量: 548.9861096
• 单一同位素质量: 548.05665948
• SMILES: n1(c(nnc1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNS(=O)(=O)c2ccc(cc2)OC(F)(F)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H20ClF3N4O4S2/c1-14(22)13-34-20-28-27-19(29(20)15-3-5-16(32-2)6-4-15)11-12-26-35(30,31)18-9-7-17(8-10-18)33-21(23,24)25/h3-10,26H,1,11-13H2,2H3
• InChIKey: GBZKZPSRKMSXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-4-(trifluoromethoxy)benzenesulfonamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.294335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9345207
• LogD (pH = 7.4): 4.934062
• Log P: 4.9345527
• 摩尔折射率: 135.764 cm^3
• 极化性: 49.694473 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.32
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 9