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

• ChemBase编号: 780434
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H16N4O2S2/c1-22-12-7-5-11(6-8-12)20-14(18-19-16(20)23-2)10-17-15(21)13-4-3-9-24-13/h3-9H,10H2,1-2H3,(H,17,21)
• InChIKey: UZBDHYXJMMYABM-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}thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.965754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7155764
• LogD (pH = 7.4): 2.7155914
• Log P: 2.715592
• 摩尔折射率: 107.7226 cm^3
• 极化性: 36.917164 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: 1.72
• LOG S: -5.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4