(2S)-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 582152
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H20N4O2S/c1-2-12-5-7-13(8-6-12)14-10-23-16(11-26-19(23)21-14)18(25)22-9-3-4-15(22)17(20)24/h5-8,10-11,15H,2-4,9H2,1H3,(H2,20,24)/t15-/m0/s1
• InChIKey: CQPQPIHZDUVRFV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.375417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.289512
• LogD (pH = 7.4): 2.2910843
• Log P: 2.2911046
• 摩尔折射率: 111.8612 cm^3
• 极化性: 39.05929 Å^3
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.75
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3