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

• ChemBase编号: 615669
• 分子式: C13H12F3N5OS
• 平均质量: 343.3274896
• 单一同位素质量: 343.07146569
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCn1nc(cc1C)C(F)(F)F
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C13H12F3N5OS/c1-8-6-10(13(14,15)16)19-21(8)3-2-17-11(22)9-7-20-4-5-23-12(20)18-9/h4-7H,2-3H2,1H3,(H,17,22)
• InChIKey: ZYMSVYXEQDSTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9462225
• LogD (pH = 7.4): 1.946258
• Log P: 1.9462585
• 摩尔折射率: 100.8593 cm^3
• 极化性: 28.080673 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.29
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5