N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}pent-4-enamide

• ChemBase编号: 550976
• 分子式: C23H23F3N4O2S
• 平均质量: 476.5145296
• 单一同位素质量: 476.14938166
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1cccc(c1)OC)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2S/c1-3-4-11-21(31)27-14-20-28-29-22(30(20)18-9-6-10-19(13-18)32-2)33-15-16-7-5-8-17(12-16)23(24,25)26/h3,5-10,12-13H,1,4,11,14-15H2,2H3,(H,27,31)
• InChIKey: TUABJJQVHUTBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• 别名: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-4-pentenamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -7.42

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 13.186803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.732751
• LogD (pH = 7.4): 4.7327642
• Log P: 4.7327647
• 摩尔折射率: 134.6707 cm^3
• 极化性: 46.5658 Å^3
• 极化表面积: 69.04 Å^2