1-{4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 460453
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cc(sc2)C(=O)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H24N4OS2/c1-12(22)15-8-14(11-24-15)10-21-6-4-13(5-7-21)9-16-18-19-17(23-3)20(16)2/h8,11,13H,4-7,9-10H2,1-3H3
• InChIKey: BFTDUFUIKHVRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• LogD (pH = 7.4): 2.1296284
• Log P: 2.4237614
• 摩尔折射率: 103.0053 cm^3
• 极化性: 38.552727 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54198104

Provided by Chembridge

• Log P: 1.78
• LOG S: -2.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0