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

• ChemBase编号: 6002
• 分子式: C24H18N4O
• 平均质量: 378.42592
• 单一同位素质量: 378.14806122
• SMILES: c1cc(ccc1c1c(c[nH]n1)c1ccncc1)OCc1nc2ccccc2cc1
• Canonical SMILES: n1ccc(cc1)c1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
• InChIKey: VRWJZGHUCOFGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160969427; 99444857
• PubChem CID: 11610553

理论计算性质

JChem

• Acid pKa: 14.980508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5210567
• LogD (pH = 7.4): 4.5456634
• Log P: 4.5459867
• 摩尔折射率: 111.9638 cm^3
• 极化性: 47.065453 Å^3
• 极化表面积: 63.69 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: 4.7
• LOG S: -5.17
• 溶解度: 2.58e-03 g/l

详细说明

DrugBank - DB08386

Drug information: experimental