N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}acetamide

• ChemBase编号: 641541
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-13(26)22-14-7-10-24(11-8-14)19-12-17(15-4-2-3-5-16(15)20)23-18-6-9-21-25(18)19/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: ZSWKDKMQYXHXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}acetamide
• 别名: N-{1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.058689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0560737
• LogD (pH = 7.4): 2.056109
• Log P: 2.0561094
• 摩尔折射率: 107.2617 cm^3
• 极化性: 37.50225 Å^3
• 极化表面积: 62.53 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: 1.9
• LOG S: -3.4
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3