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

• ChemBase编号: 509226
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)Cc2ccccc2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H26N4O2S/c1-32-23-14-8-13-22(18-23)30-24(19-27-25(31)17-21-11-6-3-7-12-21)28-29-26(30)33-16-15-20-9-4-2-5-10-20/h2-14,18H,15-17,19H2,1H3,(H,27,31)
• InChIKey: KVAKGJNMGUSEMY-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-phenylacetamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.225191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6922174
• LogD (pH = 7.4): 4.6922317
• Log P: 4.692232
• 摩尔折射率: 144.3009 cm^3
• 极化性: 51.661198 Å^3
• 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -7.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9