N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 544303
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: n1(c(nnc1CNC(=O)Cc1ccc(N2C(=O)NCC2)cc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C22H24N6O2S/c1-15-5-3-4-6-18(15)28-19(25-26-22(28)31-2)14-24-20(29)13-16-7-9-17(10-8-16)27-12-11-23-21(27)30/h3-10H,11-14H2,1-2H3,(H,23,30)(H,24,29)
• InChIKey: KZBDBGRJKSKSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.204012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2743351
• LogD (pH = 7.4): 2.2743497
• Log P: 2.2743504
• 摩尔折射率: 133.0454 cm^3
• 极化性: 46.662132 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -6.25
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6