methyl 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

• ChemBase编号: 450410
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H18FN5O2/c1-26-18(25)23-10-8-22(9-11-23)17-12-15(13-4-2-3-5-14(13)19)21-16-6-7-20-24(16)17/h2-7,12H,8-11H2,1H3
• InChIKey: SGBLVZMONGYYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• 别名: methyl 4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7193546
• LogD (pH = 7.4): 2.7193897
• Log P: 2.7193902
• 摩尔折射率: 104.381 cm^3
• 极化性: 36.375656 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3