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

• ChemBase编号: 368297
• 分子式: C24H27F3N4O2S
• 平均质量: 492.5569896
• 单一同位素质量: 492.18068178
• SMILES: n1(c(nnc1CNC(=O)C(CC)CC)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: CCC(C(=O)NCc1nnc(n1c1cccc(c1)OC)SCc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C24H27F3N4O2S/c1-4-17(5-2)22(32)28-14-21-29-30-23(31(21)19-10-7-11-20(13-19)33-3)34-15-16-8-6-9-18(12-16)24(25,26)27/h6-13,17H,4-5,14-15H2,1-3H3,(H,28,32)
• InChIKey: UTLGBYBAJRXMCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5797253
• LogD (pH = 7.4): 5.579738
• Log P: 5.579739
• 摩尔折射率: 139.2011 cm^3
• 极化性: 48.64369 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -7.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7