5-fluoro-2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 473189
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21FN6/c20-18-12-21-19(22-13-18)25-9-7-24(8-10-25)14-16-3-1-4-17(11-16)15-26-6-2-5-23-26/h1-6,11-13H,7-10,14-15H2
• InChIKey: XIIWPDOLPHJROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8801933
• LogD (pH = 7.4): 2.4379292
• Log P: 2.7031932
• 摩尔折射率: 111.492 cm^3
• 极化性: 37.099724 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.66
• LOG S: -2.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5