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

• ChemBase编号: 674791
• 分子式: C26H23F3N4O2S
• 平均质量: 512.5466296
• 单一同位素质量: 512.14938166
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H23F3N4O2S/c1-35-20-11-7-10-19(16-20)33-23(31-32-25(33)36-15-14-18-8-3-2-4-9-18)17-30-24(34)21-12-5-6-13-22(21)26(27,28)29/h2-13,16H,14-15,17H2,1H3,(H,30,34)
• InChIKey: FJTAJZKVFJACCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 13.973707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5899005
• LogD (pH = 7.4): 5.589915
• Log P: 5.5899153
• 摩尔折射率: 146.2232 cm^3
• 极化性: 50.564648 Å^3

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -8.63