N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 773869
• 分子式: C15H16F3N5OS
• 平均质量: 371.3806496
• 单一同位素质量: 371.10276582
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nc2n(c1)ccs2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H16F3N5OS/c1-9(7-23-12(15(16,17)18)5-10(2)21-23)6-19-13(24)11-8-22-3-4-25-14(22)20-11/h3-5,8-9H,6-7H2,1-2H3,(H,19,24)
• InChIKey: TXDBFISXVSEIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9511163
• LogD (pH = 7.4): 1.9514965
• Log P: 1.9515015
• 摩尔折射率: 109.8324 cm^3
• 极化性: 31.676462 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.97
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6