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

• ChemBase编号: 417978
• 分子式: C20H19F3N4O2S
• 平均质量: 436.4506696
• 单一同位素质量: 436.11808153
• SMILES: n1(c(nnc1CNC(=O)C)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCc2cccc(c2)C(F)(F)F)nnc1CNC(=O)C
• InChI: InChI=1S/C20H19F3N4O2S/c1-13(28)24-11-18-25-26-19(27(18)16-7-4-8-17(10-16)29-2)30-12-14-5-3-6-15(9-14)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28)
• InChIKey: TWANHOJLWYXLDW-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}acetamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.167222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4470656
• LogD (pH = 7.4): 3.4470787
• Log P: 3.4470797
• 摩尔折射率: 120.7977 cm^3
• 极化性: 41.333786 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6