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

• ChemBase编号: 759640
• 分子式: C13H20N6O3S
• 平均质量: 340.4013
• 单一同位素质量: 340.13175953
• SMILES: n1(c(nnc1C)SCCNC(=O)CCC1C(=O)NC(=O)N1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CCC2NC(=O)NC2=O)nnc1C
• InChI: InChI=1S/C13H20N6O3S/c1-3-19-8(2)17-18-13(19)23-7-6-14-10(20)5-4-9-11(21)16-12(22)15-9/h9H,3-7H2,1-2H3,(H,14,20)(H2,15,16,21,22)
• InChIKey: KFLFYYBVGKJOHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6337385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3392278
• LogD (pH = 7.4): -1.3412486
• Log P: -1.3387438
• 摩尔折射率: 86.8307 cm^3
• 极化性: 32.487537 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.04
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 8