{4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 461770
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12n(nc(c1)C(=O)N1CC(Cc3ccc(cc3)CO)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-15(2)25-20(22-14)11-19(23-25)21(27)24-8-7-18(12-24)10-16-3-5-17(13-26)6-4-16/h3-6,9,11,18,26H,7-8,10,12-13H2,1-2H3
• InChIKey: LYBRSXMHIGAKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [4-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2495358
• LogD (pH = 7.4): 2.2495399
• Log P: 2.24954
• 摩尔折射率: 115.5391 cm^3
• 极化性: 39.286034 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4