{1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methanol

• ChemBase编号: 639761
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O/c19-15-3-1-14(2-4-15)16-11-18(23-17(21-16)5-8-20-23)22-9-6-13(12-24)7-10-22/h1-5,8,11,13,24H,6-7,9-10,12H2
• InChIKey: ZQZDZLBUXXYEBM-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]piperidin-4-yl}methanol
• IUPAC传统名: {1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8047068
• LogD (pH = 7.4): 2.804745
• Log P: 2.8047454
• 摩尔折射率: 100.9784 cm^3
• 极化性: 35.058952 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: 2.03
• LOG S: -3.31
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3