2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

• ChemBase编号: 6000
• 分子式: C25H20N4O
• 平均质量: 392.4525
• 单一同位素质量: 392.16371128
• SMILES: c1cc(OCc2ccc3ccccc3n2)ccc1c1c(c[nH]n1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cc1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
• InChIKey: RQDDHVVAAJVVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
• IUPAC传统名: 2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
• 别名: 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

登记号

• PubChem SID: 99444855; 160969425
• PubChem CID: 44141871

理论计算性质

JChem

• Acid pKa: 15.622337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.835663
• LogD (pH = 7.4): 4.9881144
• Log P: 4.9905553
• 摩尔折射率: 116.5648 cm^3
• 极化性: 47.38428 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.83
• LOG S: -5.33
• 溶解度: 1.82e-03 g/l

详细说明

DrugBank - DB08384

Drug information: experimental