5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 351155
• 分子式: C15H14F3N3O
• 平均质量: 309.2863696
• 单一同位素质量: 309.10889674
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C(C=CC1)CC)c2)C(F)(F)F
• Canonical SMILES: CCC1C=CCN1C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c1-2-10-4-3-7-21(10)13(22)9-5-6-11-12(8-9)20-14(19-11)15(16,17)18/h3-6,8,10H,2,7H2,1H3,(H,19,20)
• InChIKey: CYOXLJRPDKXMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 5-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.729256
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1072948
• LogD (pH = 7.4): 3.0902762
• Log P: 3.107678
• 摩尔折射率: 76.5836 cm^3
• 极化性: 28.608973 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3