3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

• ChemBase编号: 5781
• 分子式: C21H13Cl2N3O2
• 平均质量: 410.25282
• 单一同位素质量: 409.03848203
• SMILES: c1(c(ccc(c1)OCc1n[nH]c2c1cccc2)Cl)Oc1cc(cc(c1)C#N)Cl
• Canonical SMILES: N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
• InChIKey: WHCLIFOVZDANCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
• IUPAC传统名: 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
• 别名: 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

登记号

• PubChem SID: 99444625; 160969208
• PubChem CID: 16045336

理论计算性质

JChem

• Acid pKa: 13.309803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5090504
• LogD (pH = 7.4): 5.5090537
• Log P: 5.509054
• 摩尔折射率: 108.1987 cm^3
• 极化性: 42.653183 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.76
• LOG S: -5.4
• 溶解度: 1.65e-03 g/l

详细说明

DrugBank - DB08154

Drug information: experimental