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

• ChemBase编号: 599652
• 分子式: C17H13F3N4O2S
• 平均质量: 394.3709296
• 单一同位素质量: 394.07113134
• SMILES: n12c(C(=O)NC3C(=O)NCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCC1NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O2S/c18-17(19,20)10-3-1-9(2-4-10)12-7-24-13(8-27-16(24)23-12)15(26)22-11-5-6-21-14(11)25/h1-4,7-8,11H,5-6H2,(H,21,25)(H,22,26)
• InChIKey: BKABAAJRFZWWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-oxopyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-oxopyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6919868
• LogD (pH = 7.4): 1.6935796
• Log P: 1.6936003
• 摩尔折射率: 103.5481 cm^3
• 极化性: 34.80426 Å^3
• 极化表面积: 75.5 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: 2
• Log P: 1.61
• LOG S: -3.45
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3