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

• ChemBase编号: 582065
• 分子式: C19H16F3N5OS
• 平均质量: 419.4234496
• 单一同位素质量: 419.10276582
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5OS/c1-2-26-9-12(8-24-26)7-23-17(28)16-11-29-18-25-15(10-27(16)18)13-3-5-14(6-4-13)19(20,21)22/h3-6,8-11H,2,7H2,1H3,(H,23,28)
• InChIKey: FVGCGCYQPBTCDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2059312
• LogD (pH = 7.4): 3.207612
• Log P: 3.2076335
• 摩尔折射率: 126.3675 cm^3
• 极化性: 38.69791 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: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -7.47
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4