N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide

• ChemBase编号: 794695
• 分子式: C19H17F3N4O2S
• 平均质量: 422.4240896
• 单一同位素质量: 422.10243146
• SMILES: n12c(C(=O)N3CC(C(=O)NC)CC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2S/c1-23-16(27)12-6-7-25(8-12)17(28)15-10-29-18-24-14(9-26(15)18)11-2-4-13(5-3-11)19(20,21)22/h2-5,9-10,12H,6-8H2,1H3,(H,23,27)
• InChIKey: KJCMTJQUCXGYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.307058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1217556
• LogD (pH = 7.4): 2.1233313
• Log P: 2.1233513
• 摩尔折射率: 113.3454 cm^3
• 极化性: 38.43487 Å^3
• 极化表面积: 66.71 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: 1
• Log P: 2.12
• LOG S: -4.09
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3