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

• ChemBase编号: 779587
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)c1ccncc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N4O2S/c23-16-9-13(10-22(16)15-1-2-15)17(24)20-8-5-14-11-25-18(21-14)12-3-6-19-7-4-12/h3-4,6-7,11,13,15H,1-2,5,8-10H2,(H,20,24)
• InChIKey: CGAUUFSIAMYHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41056532
• LogD (pH = 7.4): 0.41382334
• Log P: 0.4138651
• 摩尔折射率: 104.1135 cm^3
• 极化性: 36.88109 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: 0.47
• LOG S: -2.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6