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

• ChemBase编号: 422444
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H26N4O2S/c1-19-11-13-21(14-12-19)25(31)27-18-24-28-29-26(33-16-15-20-7-4-3-5-8-20)30(24)22-9-6-10-23(17-22)32-2/h3-14,17H,15-16,18H2,1-2H3,(H,27,31)
• InChIKey: AJIJJVCBXPWTHC-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}-4-methylbenzamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.035668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2254734
• LogD (pH = 7.4): 5.225488
• Log P: 5.225488
• 摩尔折射率: 145.2907 cm^3
• 极化性: 51.36291 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -8.04
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8