N-ethyl-6-(4-fluorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 839275
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: n12c(C(=O)N(CCN3CCCC3)CC)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)CCN1CCCC1
• InChI: InChI=1S/C20H23FN4OS/c1-2-24(12-11-23-9-3-4-10-23)19(26)18-14-27-20-22-17(13-25(18)20)15-5-7-16(21)8-6-15/h5-8,13-14H,2-4,9-12H2,1H3
• InChIKey: ZWMDEDMSTHMHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-fluorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-fluorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(4-fluorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]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): 0.2014347
• LogD (pH = 7.4): 1.9708478
• Log P: 2.968272
• 摩尔折射率: 117.551 cm^3
• 极化性: 40.94889 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.72
• LOG S: -3.97
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5