1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine

• ChemBase编号: 563736
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN5/c1-2-16-13-19(25-18(22-16)7-8-21-25)24-11-9-23(10-12-24)14-15-5-3-4-6-17(15)20/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: HLMYNIKRIWJUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-fluorophenyl)methyl]piperazine
• 别名: 5-ethyl-7-[4-(2-fluorobenzyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9364946
• LogD (pH = 7.4): 3.2650378
• Log P: 3.3965082
• 摩尔折射率: 107.553 cm^3
• 极化性: 36.375603 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.18
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4