4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 823638
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)9-15(17-21-11-22-24(17)4)23-18(26)14-6-5-13(3)16(10-14)25-8-7-20-19(25)27/h5-6,10-12,15H,7-9H2,1-4H3,(H,20,27)(H,23,26)
• InChIKey: WJSWTUPTQLTBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.758771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7431788
• LogD (pH = 7.4): 1.7432195
• Log P: 1.74322
• 摩尔折射率: 114.8422 cm^3
• 极化性: 38.57112 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6