1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 707911
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H]2[C@H](COC2)OCC)c2n(nc1)cccn2
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-2-28-18-13-27-12-17(18)25-14-23-19(15-7-4-3-5-8-15)20(25)16-11-24-26-10-6-9-22-21(16)26/h3-11,14,17-18H,2,12-13H2,1H3/t17-,18-/m0/s1
• InChIKey: TWXOBFCLDVBUCU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4944417
• LogD (pH = 7.4): 2.5683002
• Log P: 2.569347
• 摩尔折射率: 115.61 cm^3
• 极化性: 42.74396 Å^3
• 极化表面积: 66.47 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 5