N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 349696
• 分子式: C15H12F3N5OS
• 平均质量: 367.3488896
• 单一同位素质量: 367.07146569
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCc1nc3n(c1)CCS3)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H12F3N5OS/c16-15(17,18)13-21-10-2-1-8(5-11(10)22-13)12(24)19-6-9-7-23-3-4-25-14(23)20-9/h1-2,5,7H,3-4,6H2,(H,19,24)(H,21,22)
• InChIKey: MYZHXLKUDLMDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.743745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3391998
• LogD (pH = 7.4): 2.3642187
• Log P: 2.3816216
• 摩尔折射率: 86.8028 cm^3
• 极化性: 32.811325 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4