1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperazine

• ChemBase编号: 820136
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5/c1-21-8-10-22(11-9-21)17-12-15(13-2-4-14(18)5-3-13)20-16-6-7-19-23(16)17/h2-7,12H,8-11H2,1H3
• InChIKey: YIJLLRBZKFCOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperazine
• IUPAC传统名: 1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperazine
• 别名: 5-(4-fluorophenyl)-7-(4-methyl-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): 0.7106594
• LogD (pH = 7.4): 2.4103212
• Log P: 2.8732047
• 摩尔折射率: 98.4862 cm^3
• 极化性: 34.123325 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2