2-{[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase编号: 527524
• 分子式: C20H16F2N4
• 平均质量: 350.3646464
• 单一同位素质量: 350.13430297
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C#N)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1cc(F)ccc1F
• InChI: InChI=1S/C20H16F2N4/c21-15-5-6-18(22)16(9-15)20-17-12-26(8-7-19(17)24-25-20)11-14-4-2-1-3-13(14)10-23/h1-6,9H,7-8,11-12H2,(H,24,25)
• InChIKey: ZHDCTIASISEPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(2,5-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile
• 别名: 2-{[3-(2,5-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.1058445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9071724
• LogD (pH = 7.4): 3.8085532
• Log P: 3.8490636
• 摩尔折射率: 97.1168 cm^3
• 极化性: 36.895397 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.36
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3