1-ethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 744076
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C12H19N5O2S/c1-3-17-7-9(6-10(17)18)11(19)13-4-5-20-12-15-14-8-16(12)2/h8-9H,3-7H2,1-2H3,(H,13,19)
• InChIKey: OCMQXZKFYWCVOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2046179
• LogD (pH = 7.4): -1.2044846
• Log P: -1.2044829
• 摩尔折射率: 79.3001 cm^3
• 极化性: 29.44011 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.78
• LOG S: -2.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6