{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[2-(trifluoromethyl)phenyl]ethyl})amine

• ChemBase编号: 679659
• 分子式: C20H21F3N4OS
• 平均质量: 422.4671496
• 单一同位素质量: 422.13881697
• SMILES: c1(nc2n(c1CNCCc1c(C(F)(F)F)cccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccccc1C(F)(F)F)ccs2)N1CCCC1
• InChI: InChI=1S/C20H21F3N4OS/c21-20(22,23)15-6-2-1-5-14(15)7-8-24-13-16-17(18(28)26-9-3-4-10-26)25-19-27(16)11-12-29-19/h1-2,5-6,11-12,24H,3-4,7-10,13H2
• InChIKey: KLRXGPYAJNFFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[2-(trifluoromethyl)phenyl]ethyl})amine
• IUPAC传统名: {[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({2-[2-(trifluoromethyl)phenyl]ethyl})amine
• 别名: N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-[2-(trifluoromethyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43465668
• LogD (pH = 7.4): 2.1019561
• Log P: 3.2522237
• 摩尔折射率: 118.02 cm^3
• 极化性: 39.133114 Å^3
• 极化表面积: 49.64 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: 2.75
• LOG S: -5.55
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6