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

• ChemBase编号: 859261
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(nnc1CNC(=O)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1CNC(=O)C)SCc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-14(24)20-12-18-21-22-19(26-13-15-6-4-3-5-7-15)23(18)16-8-10-17(25-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: HQYJLHDWHVIWSD-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}acetamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.334586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5692172
• LogD (pH = 7.4): 2.5692306
• Log P: 2.5692313
• 摩尔折射率: 114.824 cm^3
• 极化性: 40.284622 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.58
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6