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

• ChemBase编号: 424963
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)N(CC1=O)C)Cc1nc(nn1CCc1ccccc1)CCSC
• Canonical SMILES: CSCCc1nc(n(n1)CCc1ccccc1)CN1C(=O)CN(C1=O)C
• InChI: InChI=1S/C18H23N5O2S/c1-21-13-17(24)22(18(21)25)12-16-19-15(9-11-26-2)20-23(16)10-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
• InChIKey: UWAXDYHQQQOOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2588272
• LogD (pH = 7.4): 2.258856
• Log P: 2.2588565
• 摩尔折射率: 113.9298 cm^3
• 极化性: 38.800186 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8