3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

• ChemBase编号: 5365
• 分子式: C14H10FN5O
• 平均质量: 283.2605032
• 单一同位素质量: 283.08693819
• SMILES: Fc1cc(ccc1)C(=O)Nc1cccc(c1)c1nnn[nH]1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
• InChIKey: GAKOBKPDJJGRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide
• IUPAC传统名: 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide
• 别名: 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

登记号

• PubChem SID: 99444200; 160968794
• PubChem CID: 6470990

理论计算性质

JChem

• Acid pKa: 4.2761927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3883985
• LogD (pH = 7.4): 0.8893954
• Log P: 2.4883926
• 摩尔折射率: 89.1701 cm^3
• 极化性: 27.960138 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -3.53
• 溶解度: 8.44e-02 g/l

详细说明

DrugBank - DB07729

Drug information: experimental