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

• ChemBase编号: 600703
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)C(=O)c2sccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)C(=O)c1cccs1
• InChI: InChI=1S/C16H20N4O2S2/c1-19-13(17-18-16(19)23-2)10-11-5-7-20(8-6-11)15(22)14(21)12-4-3-9-24-12/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: CHGXJMGEACADFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.08202
• LogD (pH = 7.4): 2.0823638
• Log P: 2.0823684
• 摩尔折射率: 97.8731 cm^3
• 极化性: 36.449112 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5