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

• ChemBase编号: 654183
• 分子式: C24H23N5O2S2
• 平均质量: 477.60172
• 单一同位素质量: 477.129317
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)CSc2ccccn2)nnc1SCc1ccccc1
• InChI: InChI=1S/C24H23N5O2S2/c1-31-20-12-10-19(11-13-20)29-21(15-26-22(30)17-32-23-9-5-6-14-25-23)27-28-24(29)33-16-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,30)
• InChIKey: ILRYJRJIXSVKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.733043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9346125
• LogD (pH = 7.4): 3.9374363
• Log P: 3.9374743
• 摩尔折射率: 145.386 cm^3
• 极化性: 52.04376 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.87
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9