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

• ChemBase编号: 850760
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-4-6-14(7-5-13)18(24)20-12-17-21-22-19(26-3)23(17)15-8-10-16(25-2)11-9-15/h4-11H,12H2,1-3H3,(H,20,24)
• InChIKey: CIAGHJHCYCNEAY-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}-4-methylbenzamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.036706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3161163
• LogD (pH = 7.4): 3.3161316
• Log P: 3.3161318
• 摩尔折射率: 115.8739 cm^3
• 极化性: 39.98949 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4