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

• ChemBase编号: 661977
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(nnc1CNC(=O)Cc1cscc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1cscc1
• InChI: InChI=1S/C17H18N4O2S2/c1-23-14-5-3-13(4-6-14)21-15(19-20-17(21)24-2)10-18-16(22)9-12-7-8-25-11-12/h3-8,11H,9-10H2,1-2H3,(H,18,22)
• InChIKey: MGPQZZWLYZGLJI-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.963119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5633025
• LogD (pH = 7.4): 2.5633166
• Log P: 2.5633178
• 摩尔折射率: 111.9899 cm^3
• 极化性: 38.946854 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: 0.96
• LOG S: -4.86
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5