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

• ChemBase编号: 380635
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-14(27)22-13-15-7-10-25(11-8-15)20-12-18(16-2-4-17(21)5-3-16)24-19-6-9-23-26(19)20/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,27)
• InChIKey: FKVYSJYDWOEUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.552714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5166714
• LogD (pH = 7.4): 2.5167098
• Log P: 2.5167103
• 摩尔折射率: 112.0797 cm^3
• 极化性: 39.33359 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4