1-ethyl-5-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 537037
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(scc1CCNC(=O)C1CN(C(=O)C1)CC)c1ccncc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H20N4O2S/c1-2-21-10-13(9-15(21)22)16(23)19-8-5-14-11-24-17(20-14)12-3-6-18-7-4-12/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,19,23)
• InChIKey: XRLFFZTYTCXXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30180874
• LogD (pH = 7.4): 0.30506676
• Log P: 0.3051085
• 摩尔折射率: 101.6509 cm^3
• 极化性: 35.76563 Å^3
• 极化表面积: 75.19 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: 0.64
• LOG S: -2.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6