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

• ChemBase编号: 833187
• 分子式: C22H19FN4
• 平均质量: 358.4114632
• 单一同位素质量: 358.15937485
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(nccc2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H19FN4/c23-19-8-2-1-6-17(19)22-18-14-27(12-10-21(18)25-26-22)13-15-5-3-9-20-16(15)7-4-11-24-20/h1-9,11H,10,12-14H2,(H,25,26)
• InChIKey: WZRQUEDUYWRTHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0170066
• LogD (pH = 7.4): 3.6558194
• Log P: 4.0079203
• 摩尔折射率: 105.1001 cm^3
• 极化性: 42.08673 Å^3
• 极化表面积: 44.81 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: 4.07
• LOG S: -4.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3