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

• ChemBase编号: 709836
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H20N4O2/c24-13-15-4-2-14(3-5-15)10-16-6-9-22(12-16)19(25)17-11-21-23-8-1-7-20-18(17)23/h1-5,7-8,11,16,24H,6,9-10,12-13H2
• InChIKey: KYUNCKINSIJANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)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): 1.5327548
• LogD (pH = 7.4): 1.5327581
• Log P: 1.5327582
• 摩尔折射率: 106.1699 cm^3
• 极化性: 35.762238 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: -0.95
• LOG S: -2.15
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4