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

• ChemBase编号: 720312
• 分子式: C16H15FN4OS2
• 平均质量: 362.4449032
• 单一同位素质量: 362.06713134
• SMILES: n1(c(nnc1CCNC(=O)c1sccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1cccs1
• InChI: InChI=1S/C16H15FN4OS2/c1-23-16-20-19-14(21(16)12-6-4-11(17)5-7-12)8-9-18-15(22)13-3-2-10-24-13/h2-7,10H,8-9H2,1H3,(H,18,22)
• InChIKey: QGHHDLNSHYEWEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.99
• LOG S: -5.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.1752 cm^3
• 极化性: 35.926434 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.154476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2529492
• LogD (pH = 7.4): 3.2529774
• Log P: 3.2529778