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

• ChemBase编号: 509842
• 分子式: C21H22N6O2S
• 平均质量: 422.50338
• 单一同位素质量: 422.15249497
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H22N6O2S/c1-14-6-3-4-9-17(14)27-18(24-25-21(27)30-2)13-23-19(28)15-7-5-8-16(12-15)26-11-10-22-20(26)29/h3-9,12H,10-11,13H2,1-2H3,(H,22,29)(H,23,28)
• InChIKey: DACRYCMGWSZEGW-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}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.410421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.29417
• LogD (pH = 7.4): 2.294185
• Log P: 2.2941852
• 摩尔折射率: 128.994 cm^3
• 极化性: 44.60923 Å^3
• 极化表面积: 92.15 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: 1.27
• LOG S: -6.52
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5