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

• ChemBase编号: 327497
• 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)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H13F3N4OS/c17-16(18,19)11-3-1-10(2-4-11)15-23-13(8-25-15)14(24)21-6-5-12-7-20-9-22-12/h1-4,7-9H,5-6H2,(H,20,22)(H,21,24)
• InChIKey: BNNVHFGSESTKEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.094117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.130213
• LogD (pH = 7.4): 2.8672853
• Log P: 2.9193118
• 摩尔折射率: 97.6894 cm^3
• 极化性: 32.481186 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.49
• LOG S: -3.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6