N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 589715
• 分子式: C20H18F3N5OS
• 平均质量: 433.4500296
• 单一同位素质量: 433.11841588
• SMILES: n12c(C(=O)N(CCn3nccc3)CC)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C20H18F3N5OS/c1-2-26(10-11-27-9-3-8-24-27)18(29)17-13-30-19-25-16(12-28(17)19)14-4-6-15(7-5-14)20(21,22)23/h3-9,12-13H,2,10-11H2,1H3
• InChIKey: WPBDGUUCPGGLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]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): 3.5068278
• LogD (pH = 7.4): 3.5085356
• Log P: 3.5085573
• 摩尔折射率: 130.7406 cm^3
• 极化性: 40.598396 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -6.31
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5