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

• ChemBase编号: 558448
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1cc(nc2n1ncc2)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-16(2)19-15-22(26-21(24-19)8-11-23-26)25-12-9-18(10-13-25)20(27)14-17-6-4-3-5-7-17/h3-8,11,15-16,18,20,27H,9-10,12-14H2,1-2H3
• InChIKey: ZQSLQJPXPIVKBE-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.076716
• LogD (pH = 7.4): 4.076761
• Log P: 4.0767617
• 摩尔折射率: 118.8285 cm^3
• 极化性: 41.267643 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.86
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5