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

• ChemBase编号: 745769
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CC2C(=O)NC(=O)N2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C15H22N6O3S/c1-20-11(18-19-15(20)25-2)7-9-3-5-21(6-4-9)12(22)8-10-13(23)17-14(24)16-10/h9-10H,3-8H2,1-2H3,(H2,16,17,23,24)
• InChIKey: SZQULUQPSIARNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8446489
• LogD (pH = 7.4): -0.84680355
• Log P: -0.8442687
• 摩尔折射率: 94.3029 cm^3
• 极化性: 35.426052 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.54
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5