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

• ChemBase编号: 507681
• 分子式: C16H15FN4OS2
• 平均质量: 362.4449032
• 单一同位素质量: 362.06713134
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H15FN4OS2/c1-10-3-8-13(24-10)15(22)18-9-14-19-20-16(23-2)21(14)12-6-4-11(17)5-7-12/h3-8H,9H2,1-2H3,(H,18,22)
• InChIKey: QTGJKZBITNFEFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6618104
• LogD (pH = 7.4): 3.6618257
• Log P: 3.661826
• 摩尔折射率: 106.5321 cm^3
• 极化性: 35.848125 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4