5-ethyl-2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 488882
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6/c1-2-15-11-22-20(23-12-15)27-8-6-26(7-9-27)14-17-13-24-25-19(17)16-4-3-5-18(21)10-16/h3-5,10-13H,2,6-9,14H2,1H3,(H,24,25)
• InChIKey: JNCXUUDORGNOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0402687
• LogD (pH = 7.4): 3.5888865
• Log P: 3.8461096
• 摩尔折射率: 106.0698 cm^3
• 极化性: 40.285362 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.18
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5