4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2,5-dimethylpyrimidine

• ChemBase编号: 500483
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(ncc2C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C20H22FN5/c1-13-11-22-14(2)24-20(13)26-8-6-15(7-9-26)19-18(12-23-25-19)16-4-3-5-17(21)10-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,25)
• InChIKey: NBONJTNEPKNXTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrimidine
• 别名: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2,5-dimethylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.348424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3631015
• LogD (pH = 7.4): 4.035398
• Log P: 4.0574226
• 摩尔折射率: 102.9101 cm^3
• 极化性: 38.60229 Å^3
• 极化表面积: 57.7 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: 3.53
• LOG S: -4.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3