N-[1-(1H-imidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 600761
• 分子式: C16H13F3N4OS
• 平均质量: 366.3608296
• 单一同位素质量: 366.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H13F3N4OS/c1-9(13-20-6-7-21-13)22-14(24)12-8-25-15(23-12)10-2-4-11(5-3-10)16(17,18)19/h2-9H,1H3,(H,20,21)(H,22,24)
• InChIKey: NPXUVUSNQZKOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.537584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.647326
• LogD (pH = 7.4): 3.2213595
• Log P: 3.2427578
• 摩尔折射率: 97.3331 cm^3
• 极化性: 32.480427 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5