1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 711124
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: C1(C(=O)NCCc2nnc(s2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C12H18N4O2S/c1-3-16-7-9(6-11(16)17)12(18)13-5-4-10-15-14-8(2)19-10/h9H,3-7H2,1-2H3,(H,13,18)
• InChIKey: MJIBNVFRRTXXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.891447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2709798
• LogD (pH = 7.4): -1.2709768
• Log P: -1.2709768
• 摩尔折射率: 73.1189 cm^3
• 极化性: 27.372946 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -1.17
• LOG S: -1.57
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5