3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile

• ChemBase编号: 6057
• 分子式: C20H14BrN5O
• 平均质量: 420.26206
• 单一同位素质量: 419.03817209
• SMILES: c12ccnnc1[nH]nc2Cc1cc(c(cc1)Oc1cc(cc(c1)C)C#N)Br
• Canonical SMILES: N#Cc1cc(cc(c1)C)Oc1ccc(cc1Br)Cc1n[nH]c2c1ccnn2
• InChI: InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
• InChIKey: YYGZQXRLQMFHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
• IUPAC传统名: 3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
• 别名: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile

登记号

• PubChem SID: 160969482; 99444915
• PubChem CID: 25058138

理论计算性质

JChem

• Acid pKa: 10.269201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.070475
• LogD (pH = 7.4): 4.0700207
• Log P: 4.070595
• 摩尔折射率: 107.6719 cm^3
• 极化性: 40.207794 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -4.8
• 溶解度: 6.66e-03 g/l

详细说明

DrugBank - DB08444

Drug information: experimental