5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole

• ChemBase编号: 767782
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H15FN4O/c1-21-16-7-4-12(10-14(16)19-20-21)17(23)22-9-8-15(22)11-2-5-13(18)6-3-11/h2-7,10,15H,8-9H2,1H3
• InChIKey: IEVPTBFJQPVIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1-methyl-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1-methyl-1,2,3-benzotriazole
• 别名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1-methyl-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5383267
• LogD (pH = 7.4): 2.5383275
• Log P: 2.5383277
• 摩尔折射率: 95.5415 cm^3
• 极化性: 32.408012 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2