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

• ChemBase编号: 332959
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(c1ccccc1)O)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)(O)c2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H24N4O/c1-14-13-18(24-19(21-14)15(2)16(3)22-24)23-11-9-20(25,10-12-23)17-7-5-4-6-8-17/h4-8,13,25H,9-12H2,1-3H3
• InChIKey: HKANMBIDVVPTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5924485
• LogD (pH = 7.4): 2.5927665
• Log P: 2.5927706
• 摩尔折射率: 109.9062 cm^3
• 极化性: 37.493896 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: 3.14
• LOG S: -4.33
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2