3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile

• ChemBase编号: 6071
• 分子式: C20H12Cl2N4O2
• 平均质量: 411.24088
• 单一同位素质量: 410.033731
• SMILES: Clc1c(Oc2cc(C#N)cc(c2)Cl)cc(cc1)OCc1n[nH]c2ncccc12
• Canonical SMILES: N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccn2
• InChI: InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
• InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
• IUPAC传统名: 3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
• 别名: 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

登记号

• PubChem SID: 160969496; 99444930
• PubChem CID: 16045340

理论计算性质

JChem

• Acid pKa: 10.666851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.657939
• LogD (pH = 7.4): 4.6586013
• Log P: 4.658844
• 摩尔折射率: 105.9944 cm^3
• 极化性: 41.12519 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.17
• LOG S: -4.89
• 溶解度: 5.27e-03 g/l

详细说明

DrugBank - DB08459

Drug information: experimental