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

• ChemBase编号: 315931
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)c1ccncc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)22-10-14(9-16(22)23)17(24)20-8-5-15-11-25-18(21-15)13-3-6-19-7-4-13/h3-4,6-7,11-12,14H,5,8-10H2,1-2H3,(H,20,24)
• InChIKey: LQTAMSFJESWECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.269177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7183838
• LogD (pH = 7.4): 0.7216418
• Log P: 0.7216835
• 摩尔折射率: 106.0697 cm^3
• 极化性: 37.602066 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: 0.99
• LOG S: -2.66
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6