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

• ChemBase编号: 497265
• 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(Cc2cnc(nc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H22FN5/c1-14-22-10-15(11-23-14)13-26-7-5-16(6-8-26)20-19(12-24-25-20)17-3-2-4-18(21)9-17/h2-4,9-12,16H,5-8,13H2,1H3,(H,24,25)
• InChIKey: USVHUJIYSKATJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09671913
• LogD (pH = 7.4): 1.8816829
• Log P: 2.6608171
• 摩尔折射率: 101.6695 cm^3
• 极化性: 39.06937 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.16
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4