4-(4-fluorophenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase编号: 665874
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(c1ccc(cc1)F)O)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H23FN4O/c1-13-12-18(25-19(22-13)14(2)15(3)23-25)24-10-8-20(26,9-11-24)16-4-6-17(21)7-5-16/h4-7,12,26H,8-11H2,1-3H3
• InChIKey: XIDWVLRPXBHXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.96681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7351503
• LogD (pH = 7.4): 2.7354684
• Log P: 2.7354727
• 摩尔折射率: 110.1226 cm^3
• 极化性: 37.161144 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2