[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 499192
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1CCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-13-14-6-7-21(10-14)11-15-8-19-18-17(9-20-22(18)12-15)16-4-2-1-3-5-16/h1-5,8-9,12,14,23H,6-7,10-11,13H2
• InChIKey: QFQSHOZWOBDELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: {1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.429253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1028868
• LogD (pH = 7.4): 0.6687292
• Log P: 1.6172432
• 摩尔折射率: 101.295 cm^3
• 极化性: 35.82424 Å^3
• 极化表面积: 53.66 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: 0.06
• LOG S: -0.49
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4