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

• ChemBase编号: 703537
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n12c(nc(cc1N1CCC(CC1)O)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: OC1CCN(CC1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-13-14(2)21-23-18(22-10-8-16(24)9-11-22)12-17(20-19(13)23)15-6-4-3-5-7-15/h3-7,12,16,24H,8-11H2,1-2H3
• InChIKey: SUHDQQUUPMVDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8459644
• LogD (pH = 7.4): 2.846231
• Log P: 2.8462343
• 摩尔折射率: 105.5767 cm^3
• 极化性: 37.106373 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: 2.78
• LOG S: -3.92
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2