1-(2-fluorophenyl)-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 489679
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(c2c(F)cccc2)CC1)c1c[nH]nc1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C20H23FN6/c21-16-3-1-2-4-19(16)26-8-5-15(6-9-26)27-10-7-17-18(13-27)25-20(24-17)14-11-22-23-12-14/h1-4,11-12,15H,5-10,13H2,(H,22,23)(H,24,25)
• InChIKey: JKVKPKZBWSIXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 5-[1-(2-fluorophenyl)piperidin-4-yl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.576761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1268779
• LogD (pH = 7.4): 1.5560955
• Log P: 1.9984151
• 摩尔折射率: 115.2858 cm^3
• 极化性: 39.33132 Å^3
• 极化表面积: 63.84 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: 2
• Log P: 2.65
• LOG S: -3.13
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3