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

• ChemBase编号: 765999
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1cccs1
• InChI: InChI=1S/C17H18N4O2S2/c1-23-13-7-5-12(6-8-13)21-15(19-20-17(21)24-2)9-10-18-16(22)14-4-3-11-25-14/h3-8,11H,9-10H2,1-2H3,(H,18,22)
• InChIKey: ZLPJJJYTXJNZEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.45
• 极化表面积: 69.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.154476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.952576
• LogD (pH = 7.4): 2.952604
• Log P: 2.9526045
• 摩尔折射率: 112.422 cm^3
• 极化性: 38.754498 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7