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

• ChemBase编号: 769189
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C(Cc2ccccc2)O)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)C(Cc2ccccc2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C22H28N4O/c1-15-13-21(26-22(23-15)16(2)17(3)24-26)25-11-9-19(10-12-25)20(27)14-18-7-5-4-6-8-18/h4-8,13,19-20,27H,9-12,14H2,1-3H3
• InChIKey: PWAXLUORQABBTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.477708
• LogD (pH = 7.4): 3.4780269
• Log P: 3.478031
• 摩尔折射率: 119.2598 cm^3
• 极化性: 41.106327 Å^3
• 极化表面积: 53.66 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: 3.55
• LOG S: -4.89
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4