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

• ChemBase编号: 378213
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-10-8-15(9-11-16)23-17(21-22-19(23)26-2)13-20-18(24)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: MPGJRLNOFUEPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.135442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7828605
• LogD (pH = 7.4): 2.7828748
• Log P: 2.7828758
• 摩尔折射率: 114.8841 cm^3
• 极化性: 40.28356 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: 1.31
• LOG S: -4.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5