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

• ChemBase编号: 463981
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nc(cc1N1CC(CC1)O)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: OC1CCN(C1)c1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-12-13(2)20-22-17(21-9-8-15(23)11-21)10-16(19-18(12)22)14-6-4-3-5-7-14/h3-7,10,15,23H,8-9,11H2,1-2H3
• InChIKey: CYJJODHXGORGJN-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}pyrrolidin-3-ol
• IUPAC传统名: 1-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-ol
• 别名: 1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.830262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7860057
• LogD (pH = 7.4): 2.786271
• Log P: 2.7862747
• 摩尔折射率: 100.7113 cm^3
• 极化性: 35.261436 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: 2.01
• LOG S: -3.17
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2