3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 741312
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-3-14-19-16(21-22(14)2)20-17(25)18-11-12-6-8-13(9-7-12)23-10-4-5-15(23)24/h6-9H,3-5,10-11H2,1-2H3,(H2,18,20,21,25)
• InChIKey: PTQLGDMNAABZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.682825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3980657
• LogD (pH = 7.4): 1.3980447
• Log P: 1.3980663
• 摩尔折射率: 107.0723 cm^3
• 极化性: 35.10567 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5