5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 853745
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC(C1)c1ncccc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)16-22-13-5-4-10(7-14(13)23-16)15(25)24-8-11(9-24)12-3-1-2-6-21-12/h1-7,11H,8-9H2,(H,22,23)
• InChIKey: MMPHIAIVYABRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.734798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3856106
• LogD (pH = 7.4): 2.4013474
• Log P: 2.4189672
• 摩尔折射率: 84.012 cm^3
• 极化性: 32.024 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3