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

• ChemBase编号: 708549
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)C(C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)19-22-16(12-26-19)5-8-21-18(25)15-9-17(24)23(11-15)10-14-3-6-20-7-4-14/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,21,25)
• InChIKey: NQYPOXVDRDTPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90380156
• LogD (pH = 7.4): 1.0129557
• Log P: 1.0145903
• 摩尔折射率: 100.0554 cm^3
• 极化性: 38.685997 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7