2-[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol

• ChemBase编号: 841194
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-11-8-15-12-21-19-18(13-22-24(19)14-15)20(26)23-9-6-17(7-10-23)16-4-2-1-3-5-16/h1-6,12-14,25H,7-11H2
• InChIKey: JEIFYCOJDYLLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
• 别名: 2-{3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.726036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6325237
• LogD (pH = 7.4): 1.632527
• Log P: 1.632527
• 摩尔折射率: 111.6979 cm^3
• 极化性: 37.35794 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: -0.68
• LOG S: -2.47
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4