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

• ChemBase编号: 593473
• 分子式: C25H25N5O2S2
• 平均质量: 491.6283
• 单一同位素质量: 491.14496707
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CSc2ccccn2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H25N5O2S2/c1-32-21-11-7-10-20(16-21)30-22(17-27-23(31)18-34-24-12-5-6-14-26-24)28-29-25(30)33-15-13-19-8-3-2-4-9-19/h2-12,14,16H,13,15,17-18H2,1H3,(H,27,31)
• InChIKey: PLTCPDKHDUTBKG-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.756178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.223273
• LogD (pH = 7.4): 4.2260976
• Log P: 4.2261357
• 摩尔折射率: 150.141 cm^3
• 极化性: 53.814148 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -7.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10