2-{3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 544597
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-3-5-18(6-4-15)24-8-9-25(16(2)13-24)21(28)19-12-23-26-14-17(7-10-27)11-22-20(19)26/h3-6,11-12,14,16,27H,7-10,13H2,1-2H3
• InChIKey: GHXXJYPMIRPCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.726038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1265793
• LogD (pH = 7.4): 2.1403344
• Log P: 2.1405127
• 摩尔折射率: 120.2249 cm^3
• 极化性: 40.438892 Å^3
• 极化表面积: 73.97 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: -0.94
• LOG S: -2.47
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4