{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanol

• ChemBase编号: 348076
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O/c19-15-6-2-1-5-14(15)16-10-18(23-17(21-16)7-8-20-23)22-9-3-4-13(11-22)12-24/h1-2,5-8,10,13,24H,3-4,9,11-12H2
• InChIKey: DKSVVXPSZNCVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanol
• 别名: {1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8462665
• LogD (pH = 7.4): 2.8463018
• Log P: 2.8463023
• 摩尔折射率: 100.8796 cm^3
• 极化性: 35.06707 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3