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

• ChemBase编号: 421603
• 分子式: C21H20ClF3N4OS
• 平均质量: 468.9229096
• 单一同位素质量: 468.09984462
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H20ClF3N4OS/c1-3-18(30)26-13(2)19-27-28-20(29(19)17-9-5-8-16(22)11-17)31-12-14-6-4-7-15(10-14)21(23,24)25/h4-11,13H,3,12H2,1-2H3,(H,26,30)
• InChIKey: ANKOCWMJXXFESW-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}propanamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.250462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.478083
• LogD (pH = 7.4): 5.4780903
• Log P: 5.4780955
• 摩尔折射率: 128.2601 cm^3
• 极化性: 44.367134 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -8.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6