1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 716678
• 分子式: C19H19ClN4O2S
• 平均质量: 402.89776
• 单一同位素质量: 402.09172455
• SMILES: n12c(C(=O)N3CC(C(=O)NCC)CC3)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN4O2S/c1-2-21-17(25)13-7-8-23(9-13)18(26)16-11-27-19-22-15(10-24(16)19)12-3-5-14(20)6-4-12/h3-6,10-11,13H,2,7-9H2,1H3,(H,21,25)
• InChIKey: YDHVSAVQOBANHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.204756
• LogD (pH = 7.4): 2.2063353
• Log P: 2.2063556
• 摩尔折射率: 116.9251 cm^3
• 极化性: 41.029186 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.06
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4