6-(4-chlorophenyl)-N-ethyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 349194
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: n12c(C(=O)N(Cc3ccncc3)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C20H17ClN4OS/c1-2-24(11-14-7-9-22-10-8-14)19(26)18-13-27-20-23-17(12-25(18)20)15-3-5-16(21)6-4-15/h3-10,12-13H,2,11H2,1H3
• InChIKey: YYDUJDRMBGWODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-ethyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-ethyl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-ethyl-N-(4-pyridinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4007785
• LogD (pH = 7.4): 3.5103335
• Log P: 3.5119734
• 摩尔折射率: 119.035 cm^3
• 极化性: 41.844723 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.29
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4