5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

• ChemBase编号: 5565
• 分子式: C16H9FN4O
• 平均质量: 292.2672632
• 单一同位素质量: 292.07603915
• SMILES: c12c(Oc3cc(cc(c3)C#N)C#N)c(ccc1[nH]nc2C)F
• Canonical SMILES: N#Cc1cc(cc(c1)C#N)Oc1c(F)ccc2c1c(C)n[nH]2
• InChI: InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
• InChIKey: JYAHFMKZJRVTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
• IUPAC传统名: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
• 别名: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

登记号

• PubChem SID: 99444406; 160968993
• PubChem CID: 25218427

理论计算性质

JChem

• Acid pKa: 14.327647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.78251
• LogD (pH = 7.4): 2.7828548
• Log P: 2.7828593
• 摩尔折射率: 78.565 cm^3
• 极化性: 30.043722 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -4.27
• 溶解度: 1.58e-02 g/l

详细说明

DrugBank - DB07935

Drug information: experimental