1-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 562835
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C(=O)C1)CC)C)SC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H20N4O2S/c1-4-17-8-9(5-11(17)18)12(19)14-6-10-7-15-13(20-3)16(10)2/h7,9H,4-6,8H2,1-3H3,(H,14,19)
• InChIKey: RXJWHPUGPSQYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.152771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23635823
• LogD (pH = 7.4): -0.14295372
• Log P: -0.14159243
• 摩尔折射率: 79.2818 cm^3
• 极化性: 30.271345 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5