2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 847660
• 分子式: C12H18N6O3S
• 平均质量: 326.37472
• 单一同位素质量: 326.11610947
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CN2C(=O)CNC2=O)nnc1C
• InChI: InChI=1S/C12H18N6O3S/c1-3-17-8(2)15-16-12(17)22-5-4-13-9(19)7-18-10(20)6-14-11(18)21/h3-7H2,1-2H3,(H,13,19)(H,14,21)
• InChIKey: KIESTODSQRGZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.593628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8531507
• LogD (pH = 7.4): -1.8527312
• Log P: -1.852698
• 摩尔折射率: 82.5277 cm^3
• 极化性: 30.666437 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.93
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7